From 60393da749db67beee6b7ce39b399ebbf34c457f Mon Sep 17 00:00:00 2001 From: even1024 Date: Tue, 18 Jun 2024 14:30:28 +0200 Subject: [PATCH 01/20] #1993 - Micro and macro structures connected through attachment points cannot be opened after save in CDXML format in micro mode (#2008) --- .../integration/ref/formats/ket_cdxml.py.out | 1 + .../ref/formats/rxn_to_cdxml.py.out | 4 +- .../integration/tests/formats/ket_cdxml.py | 7 +- .../tests/formats/molecules/macro/sa-mono.ket | 292 ++++++++++++++++++ .../tests/formats/ref/macro/sa-mono.cdxml | 50 +++ core/indigo-core/molecule/base_molecule.h | 4 +- core/indigo-core/molecule/molecule.h | 1 - .../molecule/molecule_cdxml_saver.h | 8 +- .../molecule/molecule_layered_molecules.h | 1 - core/indigo-core/molecule/query_molecule.h | 1 - .../molecule/src/base_molecule.cpp | 73 +++-- core/indigo-core/molecule/src/molecule.cpp | 11 - .../molecule/src/molecule_cdxml_saver.cpp | 64 ++-- .../src/molecule_layered_molecules.cpp | 5 - .../molecule/src/molfile_saver.cpp | 4 +- .../molecule/src/query_molecule.cpp | 5 - .../reaction/reaction_cdxml_saver.h | 4 +- .../reaction/src/reaction_cdxml_saver.cpp | 10 +- 18 files changed, 439 insertions(+), 106 deletions(-) create mode 100644 api/tests/integration/tests/formats/molecules/macro/sa-mono.ket create mode 100644 api/tests/integration/tests/formats/ref/macro/sa-mono.cdxml diff --git a/api/tests/integration/ref/formats/ket_cdxml.py.out b/api/tests/integration/ref/formats/ket_cdxml.py.out index 3506c8e66e..d045367709 100644 --- a/api/tests/integration/ref/formats/ket_cdxml.py.out +++ b/api/tests/integration/ref/formats/ket_cdxml.py.out @@ -11,3 +11,4 @@ multi_overlap.cdxml:SUCCEED multi_overlap.ket:SUCCEED *** KET to CDXML *** 963-super.cdxml:SUCCEED +macro/sa-mono.cdxml:SUCCEED diff --git a/api/tests/integration/ref/formats/rxn_to_cdxml.py.out b/api/tests/integration/ref/formats/rxn_to_cdxml.py.out index 168882e03b..43c99e1ddf 100644 --- a/api/tests/integration/ref/formats/rxn_to_cdxml.py.out +++ b/api/tests/integration/ref/formats/rxn_to_cdxml.py.out @@ -1881,7 +1881,7 @@ SN2_XtoOR_Stereo.rxn A - + H @@ -1921,7 +1921,7 @@ SN2_XtoOR_Stereo.rxn A - + H diff --git a/api/tests/integration/tests/formats/ket_cdxml.py b/api/tests/integration/tests/formats/ket_cdxml.py index a44c5ab807..8a504cdd09 100644 --- a/api/tests/integration/tests/formats/ket_cdxml.py +++ b/api/tests/integration/tests/formats/ket_cdxml.py @@ -82,9 +82,7 @@ def find_diff(a, b): print("*** KET to CDXML ***") root_m = joinPathPy("molecules/", __file__) -files = [ - "963-super", -] +files = ["963-super", "macro/sa-mono"] files.sort() @@ -97,6 +95,9 @@ def find_diff(a, b): print(getIndigoExceptionText(e)) raise SystemExit cdxml_text = ket.cdxml() + # with open(os.path.join(ref_path, filename) + ".cdxml", "w") as file: + # file.write(cdxml_text) + indigo.loadMolecule( cdxml_text ) # just check if cdxml is valid and loaded without an exception diff --git a/api/tests/integration/tests/formats/molecules/macro/sa-mono.ket b/api/tests/integration/tests/formats/molecules/macro/sa-mono.ket new file mode 100644 index 0000000000..af0b37045e --- /dev/null +++ b/api/tests/integration/tests/formats/molecules/macro/sa-mono.ket @@ -0,0 +1,292 @@ +{ + "root": { + "nodes": [ + { + "$ref": "monomer171" + }, + { + "$ref": "mol0" + } + ], + "connections": [ + { + "connectionType": "single", + "endpoint1": { + "moleculeId": "mol0", + "atomId": "2" + }, + "endpoint2": { + "monomerId": "monomer171", + "attachmentPointId": "R1" + } + } + ], + "templates": [ + { + "$ref": "monomerTemplate-A___Alanine" + } + ] + }, + "mol0": { + "type": "molecule", + "atoms": [ + { + "label": "C", + "location": [ + 14.659849152128567, + -10.325074417174608, + 0 + ] + }, + { + "label": "C", + "location": [ + 16.390150847871436, + -10.324589229177205, + 0 + ] + }, + { + "label": "C", + "location": [ + 15.52663750949124, + -9.824966888850188, + 0 + ] + }, + { + "label": "C", + "location": [ + 16.390150847871436, + -11.325532067822149, + 0 + ] + }, + { + "label": "C", + "location": [ + 14.659849152128567, + -11.330020056798139, + 0 + ] + }, + { + "label": "C", + "location": [ + 15.528820855479559, + -11.825033111149814, + 0 + ] + } + ], + "bonds": [ + { + "type": 2, + "atoms": [ + 2, + 0 + ] + }, + { + "type": 1, + "atoms": [ + 0, + 4 + ] + }, + { + "type": 2, + "atoms": [ + 4, + 5 + ] + }, + { + "type": 1, + "atoms": [ + 5, + 3 + ] + }, + { + "type": 2, + "atoms": [ + 3, + 1 + ] + }, + { + "type": 1, + "atoms": [ + 1, + 2 + ] + } + ], + "sgroups": [ + { + "type": "SUP", + "atoms": [ + 2, + 0, + 4, + 5, + 3, + 1 + ], + "name": "", + "expanded": true, + "id": 0, + "attachmentPoints": [ + { + "attachmentAtom": 2, + "attachmentId": "1" + } + ] + } + ] + }, + "monomer171": { + "type": "monomer", + "id": "171", + "position": { + "x": 16.775000000000002, + "y": -7.75 + }, + "alias": "A", + "templateId": "A___Alanine" + }, + "monomerTemplate-A___Alanine": { + "type": "monomerTemplate", + "atoms": [ + { + "label": "N", + "location": [ + -0.9805331061317909, + -0.30629450761308635, + 0 + ] + }, + { + "label": "C", + "location": [ + -0.21253088283357013, + 0.20573302003705518, + 0 + ], + "stereoLabel": "abs" + }, + { + "label": "C", + "location": [ + -0.24245710640903242, + 1.359025604825105, + 0 + ] + }, + { + "label": "C", + "location": [ + 0.8222288529623745, + -0.30629450761308635, + 0 + ] + }, + { + "label": "O", + "location": [ + 0.846138577281151, + -1.2284597573196285, + 0 + ] + }, + { + "label": "O", + "location": [ + 1.5903092126145781, + 0.20573302003705518, + 0 + ] + }, + { + "label": "H", + "location": [ + -1.8232336838376932, + 0.07071340035455183, + 0 + ] + } + ], + "bonds": [ + { + "type": 1, + "atoms": [ + 1, + 0 + ] + }, + { + "type": 1, + "atoms": [ + 1, + 2 + ], + "stereo": 1 + }, + { + "type": 1, + "atoms": [ + 1, + 3 + ] + }, + { + "type": 2, + "atoms": [ + 3, + 4 + ] + }, + { + "type": 1, + "atoms": [ + 3, + 5 + ] + }, + { + "type": 1, + "atoms": [ + 0, + 6 + ] + } + ], + "class": "AminoAcid", + "classHELM": "PEPTIDE", + "id": "A___Alanine", + "fullName": "Alanine", + "alias": "A", + "attachmentPoints": [ + { + "attachmentAtom": 0, + "leavingGroup": { + "atoms": [ + 6 + ] + }, + "type": "left" + }, + { + "attachmentAtom": 3, + "leavingGroup": { + "atoms": [ + 5 + ] + }, + "type": "right" + } + ], + "naturalAnalogShort": "A" + } +} \ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/macro/sa-mono.cdxml b/api/tests/integration/tests/formats/ref/macro/sa-mono.cdxml new file mode 100644 index 0000000000..7dc9250a23 --- /dev/null +++ b/api/tests/integration/tests/formats/ref/macro/sa-mono.cdxml @@ -0,0 +1,50 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + A + + + + + + diff --git a/core/indigo-core/molecule/base_molecule.h b/core/indigo-core/molecule/base_molecule.h index fa400e1aa1..84b8a0f8a6 100644 --- a/core/indigo-core/molecule/base_molecule.h +++ b/core/indigo-core/molecule/base_molecule.h @@ -219,7 +219,7 @@ namespace indigo virtual const char* getTemplateAtomClass(int idx) = 0; virtual const int getTemplateAtomDisplayOption(int idx) = 0; virtual const int getTemplateAtomTemplateIndex(int idx) = 0; - virtual void getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash>& templates_map) = 0; + void getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash>& templates_map); virtual void getTemplateAtomDirectionsMap(std::vector>& directions_map) = 0; int countRSites(); @@ -234,7 +234,7 @@ namespace indigo int transformFullCTABtoSCSR(ObjArray& templates); int transformHELMtoSGroups(Array& helm_class, Array& helm_name, Array& code, Array& natreplace, StringPool& r_names); void transformSuperatomsToTemplates(int template_id); - void transformTemplatesToSuperatoms(MonomerFilterBase& filter); + void transformTemplatesToSuperatoms(); virtual bool isRSite(int atom_idx) = 0; virtual dword getRSiteBits(int atom_idx) = 0; diff --git a/core/indigo-core/molecule/molecule.h b/core/indigo-core/molecule/molecule.h index 8874d6ab9f..21847f13f3 100644 --- a/core/indigo-core/molecule/molecule.h +++ b/core/indigo-core/molecule/molecule.h @@ -105,7 +105,6 @@ namespace indigo const char* getTemplateAtomClass(int idx) override; const int getTemplateAtomTemplateIndex(int idx) override; const int getTemplateAtomDisplayOption(int idx) override; - void getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash>& templates_map) override; void getTemplateAtomDirectionsMap(std::vector>& directions_map) override; bool isRSite(int atom_idx) override; diff --git a/core/indigo-core/molecule/molecule_cdxml_saver.h b/core/indigo-core/molecule/molecule_cdxml_saver.h index f600ff3233..eed9959fc9 100644 --- a/core/indigo-core/molecule/molecule_cdxml_saver.h +++ b/core/indigo-core/molecule/molecule_cdxml_saver.h @@ -90,8 +90,8 @@ namespace indigo void addFontToTable(int id, const char* charset, const char* name); void addColorTable(const char* color); void addColorToTable(int id, int r, int g, int b); - void saveMoleculeFragment(BaseMolecule& mol, const Vec2f& offset, float scale, int frag_id, int& id, std::vector& ids); - void saveMoleculeFragment(BaseMolecule& mol, const Vec2f& offset, float scale); + void saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& offset, float scale, int frag_id, int& id, std::map& atom_ids); + void saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& offset, float scale); void saveRGroup(PtrPool& fragments, const Vec2f& offset, int rgnum); void addMetaObject(const MetaObject& obj, int id); @@ -149,8 +149,8 @@ namespace indigo std::unordered_set _bonds_included; std::vector _out_connections; - std::vector _atoms_ids; - std::vector _bonds_ids; + std::map _atoms_ids; + std::map _bonds_ids; std::map> _super_atoms; int _id; diff --git a/core/indigo-core/molecule/molecule_layered_molecules.h b/core/indigo-core/molecule/molecule_layered_molecules.h index d50faa31db..82d2d581da 100644 --- a/core/indigo-core/molecule/molecule_layered_molecules.h +++ b/core/indigo-core/molecule/molecule_layered_molecules.h @@ -105,7 +105,6 @@ namespace indigo const char* getTemplateAtomClass(int idx) override; const int getTemplateAtomDisplayOption(int idx) override; - void getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash>& templates_map) override; void getTemplateAtomDirectionsMap(std::vector>& directions_map) override; bool isRSite(int atom_idx) override; diff --git a/core/indigo-core/molecule/query_molecule.h b/core/indigo-core/molecule/query_molecule.h index 2fd21a71af..46b9d23a2c 100644 --- a/core/indigo-core/molecule/query_molecule.h +++ b/core/indigo-core/molecule/query_molecule.h @@ -326,7 +326,6 @@ namespace indigo const char* getTemplateAtomClass(int idx) override; const int getTemplateAtomDisplayOption(int idx) override; const int getTemplateAtomTemplateIndex(int idx) override; - void getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash>& templates_map) override; void getTemplateAtomDirectionsMap(std::vector>& directions_map) override; bool isRSite(int atom_idx) override; diff --git a/core/indigo-core/molecule/src/base_molecule.cpp b/core/indigo-core/molecule/src/base_molecule.cpp index d5a469f789..10023afd78 100644 --- a/core/indigo-core/molecule/src/base_molecule.cpp +++ b/core/indigo-core/molecule/src/base_molecule.cpp @@ -442,20 +442,18 @@ void BaseMolecule::_flipSGroupBond(SGroup& sgroup, int src_bond_idx, int new_bon void BaseMolecule::_flipSuperatomBond(Superatom& sa, int src_bond_idx, int new_bond_idx) { - if (sa.bond_connections.size() > 0) + for (int j = 0; j < sa.bond_connections.size(); j++) { - for (int j = 0; j < sa.bond_connections.size(); j++) - { - Superatom::_BondConnection& bond = sa.bond_connections[j]; - if (bond.bond_idx == src_bond_idx) - bond.bond_idx = new_bond_idx; - } + Superatom::_BondConnection& bond = sa.bond_connections[j]; + if (bond.bond_idx == src_bond_idx) + bond.bond_idx = new_bond_idx; } - if (sa.attachment_points.size() > 0) + + for (int j = sa.attachment_points.begin(); j != sa.attachment_points.end(); j = sa.attachment_points.next(j)) { - for (int j = sa.attachment_points.begin(); j != sa.attachment_points.end(); j = sa.attachment_points.next(j)) + Superatom::_AttachmentPoint& ap = sa.attachment_points.at(j); + if (ap.lvidx > 0) { - Superatom::_AttachmentPoint& ap = sa.attachment_points.at(j); const Edge& edge = getEdge(new_bond_idx); if ((edge.beg == ap.aidx) || (edge.end == ap.aidx)) @@ -616,9 +614,8 @@ void BaseMolecule::flipBond(int atom_parent, int atom_from, int atom_to) setBondDirection(new_bond_idx, 0); // sgroups - int j; - for (j = sgroups.begin(); j != sgroups.end(); j = sgroups.next(j)) + for (int j = sgroups.begin(); j != sgroups.end(); j = sgroups.next(j)) { SGroup& sg = sgroups.getSGroup(j); _flipSGroupBond(sg, src_bond_idx, new_bond_idx); @@ -1370,10 +1367,8 @@ int BaseMolecule::transformSCSRtoFullCTAB() tinds.push(i); } - for (auto i = 0; i < tinds.size(); i++) - { - _transformTGroupToSGroup(tinds[i], -1); - } + for (auto tidx : tinds) + _transformTGroupToSGroup(tidx, -1); if (tinds.size() > 0) { @@ -3008,22 +3003,19 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) // printf("Template = %s (%d)\n", tgroup.tgroup_name.ptr(), idx); - if (super_atom.attachment_points.size() > 0) + for (int j = super_atom.attachment_points.begin(); j < super_atom.attachment_points.end(); j = super_atom.attachment_points.next(j)) { - for (int j = super_atom.attachment_points.begin(); j < super_atom.attachment_points.end(); j = super_atom.attachment_points.next(j)) - { - Superatom::_AttachmentPoint& ap = super_atom.attachment_points.at(j); + Superatom::_AttachmentPoint& ap = super_atom.attachment_points.at(j); - int att_atom_idx = getTemplateAtomAttachmentPointById(idx, ap.apid); - if (att_atom_idx > -1) - { - att_atoms.push(att_atom_idx); - tg_atoms.push(ap.aidx); - lvgroups.push(ap.lvidx); - ap_ids.push(ap_points_ids.add(ap.apid)); + int att_atom_idx = getTemplateAtomAttachmentPointById(idx, ap.apid); + if (att_atom_idx > -1) + { + att_atoms.push(att_atom_idx); + tg_atoms.push(ap.aidx); + lvgroups.push(ap.lvidx); + ap_ids.push(ap_points_ids.add(ap.apid)); - // printf("idx = %d, att_atom_idx = %d, ap.aidx = %d, ap.lvidx = %d, ap_id = %s\n", idx, att_atom_idx, ap.aidx, ap.lvidx, ap.apid.ptr()); - } + // printf("idx = %d, att_atom_idx = %d, ap.aidx = %d, ap.lvidx = %d, ap_id = %s\n", idx, att_atom_idx, ap.aidx, ap.lvidx, ap.apid.ptr()); } } @@ -3061,9 +3053,7 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) { int aidx = mapping[super_atom.atoms[i]]; if (aidx > -1) - { - added_atoms.push(aidx); - } + added_atoms.push(aidx); // collect converted atoms } base_sgs.clear(); @@ -4623,13 +4613,25 @@ bool BaseMolecule::convertableToImplicitHydrogen(int idx) return false; } -void BaseMolecule::transformTemplatesToSuperatoms(MonomerFilterBase& filter) +void BaseMolecule::getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash>& templates_map) +{ + templates_map.clear(); + for (int i = tgroups.begin(); i != tgroups.end(); i = tgroups.next(i)) + { + auto& tg = tgroups.getTGroup(i); + std::string tname = tg.tgroup_name.size() ? tg.tgroup_name.ptr() : monomerAlias(tg); + templates_map.emplace(std::make_pair(tname, tg.tgroup_class.ptr()), std::ref(tg)); + } +} + +void BaseMolecule::transformTemplatesToSuperatoms() { std::unordered_map, std::reference_wrapper, pair_hash> templates; + getTemplatesMap(templates); for (auto atom_idx = vertexBegin(); atom_idx < vertexEnd(); atom_idx = vertexNext(atom_idx)) { - if (isTemplateAtom(atom_idx) && filter(atom_idx)) + if (isTemplateAtom(atom_idx)) { auto tg_idx = getTemplateAtomTemplateIndex(atom_idx); if (tg_idx < 0) @@ -4647,6 +4649,9 @@ void BaseMolecule::transformTemplatesToSuperatoms(MonomerFilterBase& filter) _transformTGroupToSGroup(atom_idx, tg_idx); } } + tgroups.clear(); + template_attachment_points.clear(); + template_attachment_indexes.clear(); } std::string BaseMolecule::getAtomDescription(int idx) diff --git a/core/indigo-core/molecule/src/molecule.cpp b/core/indigo-core/molecule/src/molecule.cpp index 78e8561612..05065116fc 100644 --- a/core/indigo-core/molecule/src/molecule.cpp +++ b/core/indigo-core/molecule/src/molecule.cpp @@ -1483,17 +1483,6 @@ const int Molecule::getTemplateAtomDisplayOption(int idx) return res; } -void Molecule::getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash>& templates_map) -{ - templates_map.clear(); - for (int i = tgroups.begin(); i != tgroups.end(); i = tgroups.next(i)) - { - auto& tg = tgroups.getTGroup(i); - std::string tname = tg.tgroup_name.size() ? tg.tgroup_name.ptr() : monomerAlias(tg); - templates_map.emplace(std::make_pair(tname, tg.tgroup_class.ptr()), std::ref(tg)); - } -} - void Molecule::getTemplateAtomDirectionsMap(std::vector>& directions_map) { directions_map.clear(); diff --git a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp index ac64b6df2a..4b344944c2 100644 --- a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp +++ b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp @@ -390,7 +390,7 @@ void MoleculeCdxmlSaver::beginDocument(Bounds* bounds) mac_print_info[12] = 871; // magic number - mac_print_info[13] = height / 5; // magic scaling coeffient + mac_print_info[13] = height / 5; // magic scaling coefficient mac_print_info[14] = width / 5; mac_print_info[24] = 100; // horizontal scale, in percent @@ -1148,22 +1148,25 @@ void MoleculeCdxmlSaver::addFragmentNodes(BaseMolecule& mol, tinyxml2::XMLElemen } auto& sa = (Superatom&)mol.sgroups.getSGroup(kvp.first); - XMLElement* t = _doc->NewElement("t"); - node->LinkEndChild(t); - t->SetAttribute("LabelJustification", "Left"); - t->SetAttribute("LabelAlignment", "Above"); - XMLElement* s = _doc->NewElement("s"); - t->LinkEndChild(s); - XMLText* txt = _doc->NewText(sa.subscript.ptr()); - s->LinkEndChild(txt); + if (sa.subscript.size()) + { + XMLElement* t = _doc->NewElement("t"); + node->LinkEndChild(t); + t->SetAttribute("LabelJustification", "Left"); + t->SetAttribute("LabelAlignment", "Above"); + XMLElement* s = _doc->NewElement("s"); + t->LinkEndChild(s); + XMLText* txt = _doc->NewText(sa.subscript.ptr()); + s->LinkEndChild(txt); + } } } -void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& mol, const Vec2f& offset, float scale) +void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& offset, float scale) { - std::vector ids; + std::map atom_ids; int id = 0; - saveMoleculeFragment(mol, offset, scale, -1, id, ids); + saveMoleculeFragment(bmol, offset, scale, -1, id, atom_ids); } void MoleculeCdxmlSaver::saveRGroup(PtrPool& fragments, const Vec2f& offset, int rgnum) @@ -1206,8 +1209,12 @@ void MoleculeCdxmlSaver::saveRGroup(PtrPool& fragments, const Vec2 fragment->SetAttribute("Valence", valence); } -void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& mol, const Vec2f& offset, float structure_scale, int frag_id, int& id, std::vector& ids) +void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& offset, float structure_scale, int frag_id, int& id, + std::map& atom_ids) { + std::unique_ptr mol(bmol.neu()); + mol->clone_KeepIndices(bmol); + _atoms_ids.clear(); _bonds_ids.clear(); _super_atoms.clear(); @@ -1233,25 +1240,26 @@ void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& mol, const Vec2f& of else fragment->SetAttribute("id", ++_id); - if (ids.size()) + if (atom_ids.size()) { - _atoms_ids = ids; - if (_atoms_ids.back() > _id) - _id = _atoms_ids.back(); + _atoms_ids = atom_ids; + auto back_it = std::prev(_atoms_ids.end()); + if (back_it->second > _id) + _id = back_it->second; } else - for (int i = mol.vertexBegin(); i != mol.vertexEnd(); i = mol.vertexNext(i)) - _atoms_ids.push_back(++_id); + for (int i = mol->vertexBegin(); i != mol->vertexEnd(); i = mol->vertexNext(i)) + _atoms_ids.emplace(i, ++_id); - for (int i = mol.edgeBegin(); i != mol.edgeEnd(); i = mol.edgeNext(i)) - _bonds_ids.push_back(++_id); + for (int i = mol->edgeBegin(); i != mol->edgeEnd(); i = mol->edgeNext(i)) + _bonds_ids.emplace(i, ++_id); Vec2f min_coord, max_coord; - _collectSuperatoms(mol); - addFragmentNodes(mol, fragment, offset, min_coord, max_coord); - addNodesToFragment(mol, fragment, offset, min_coord, max_coord); - addBondsToFragment(mol, fragment); + _collectSuperatoms(*mol); + addFragmentNodes(*mol, fragment, offset, min_coord, max_coord); + addNodesToFragment(*mol, fragment, offset, min_coord, max_coord); + addBondsToFragment(*mol, fragment); for (const auto& out_bond : _out_connections) { @@ -1262,7 +1270,7 @@ void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& mol, const Vec2f& of bond->SetAttribute("E", out_bond.end); } - if (mol.isChiral()) + if (mol->isChiral()) { Vec2f chiral_pos(max_coord.x, max_coord.y); Vec2f bbox(_scale * chiral_pos.x, -_scale * chiral_pos.y); @@ -1284,8 +1292,8 @@ void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& mol, const Vec2f& of _current = fragment; } - for (int i = 0; i < mol.meta().metaData().size(); ++i) - addMetaObject(*mol.meta().metaData()[i], ++_id); + for (int i = 0; i < mol->meta().metaData().size(); ++i) + addMetaObject(*mol->meta().metaData()[i], ++_id); _current = parent; id = _id; diff --git a/core/indigo-core/molecule/src/molecule_layered_molecules.cpp b/core/indigo-core/molecule/src/molecule_layered_molecules.cpp index cdc8271ef2..759724e8f3 100644 --- a/core/indigo-core/molecule/src/molecule_layered_molecules.cpp +++ b/core/indigo-core/molecule/src/molecule_layered_molecules.cpp @@ -391,11 +391,6 @@ const int LayeredMolecules::getTemplateAtomDisplayOption(int idx) return _proto.getTemplateAtomDisplayOption(idx); } -void LayeredMolecules::getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash>& templates_map) -{ - return _proto.getTemplatesMap(templates_map); -} - void LayeredMolecules::getTemplateAtomDirectionsMap(std::vector>& directions_map) { return _proto.getTemplateAtomDirectionsMap(directions_map); diff --git a/core/indigo-core/molecule/src/molfile_saver.cpp b/core/indigo-core/molecule/src/molfile_saver.cpp index 46120332d3..c5181fa7b7 100644 --- a/core/indigo-core/molecule/src/molfile_saver.cpp +++ b/core/indigo-core/molecule/src/molfile_saver.cpp @@ -155,7 +155,7 @@ void MolfileSaver::_calculateSEQIDs(BaseMolecule& mol, const std::vectorsecond)) { std::string br_class = mol.getTemplateAtomClass(br_it->second); seq_name = mol.getTemplateAtom(br_it->second); @@ -169,7 +169,7 @@ void MolfileSaver::_calculateSEQIDs(BaseMolecule& mol, const std::vectorsecond)) { std::string br_class = mol.getTemplateAtomClass(br_it->second); if (br_class == kMonomerClassPHOSPHATE) diff --git a/core/indigo-core/molecule/src/query_molecule.cpp b/core/indigo-core/molecule/src/query_molecule.cpp index 6e1805bebb..8a9162627c 100644 --- a/core/indigo-core/molecule/src/query_molecule.cpp +++ b/core/indigo-core/molecule/src/query_molecule.cpp @@ -1035,11 +1035,6 @@ const int QueryMolecule::getTemplateAtomTemplateIndex(int /*idx*/) return -1; } -void QueryMolecule::getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash>& /*templates_map*/) -{ - throw Error("QueryMolecule::getTemplatesMap not implemented"); -} - void QueryMolecule::getTemplateAtomDirectionsMap(std::vector>& /*directions_map*/) { throw Error("QueryMolecule::getTemplateAtomDirectionsMap not implemented"); diff --git a/core/indigo-core/reaction/reaction_cdxml_saver.h b/core/indigo-core/reaction/reaction_cdxml_saver.h index 35b67e633c..6f6b2b4a01 100644 --- a/core/indigo-core/reaction/reaction_cdxml_saver.h +++ b/core/indigo-core/reaction/reaction_cdxml_saver.h @@ -53,9 +53,9 @@ namespace indigo void _addArrow(BaseReaction& rxn, MoleculeCdxmlSaver& molsaver, int arrow_id); void _addScheme(MoleculeCdxmlSaver& molsaver); void _closeScheme(MoleculeCdxmlSaver& molsaver); - void _addStep(BaseReaction& rxn, MoleculeCdxmlSaver& molsaver, std::vector& mol_ids, std::vector>& nodes_ids, + void _addStep(BaseReaction& rxn, MoleculeCdxmlSaver& molsaver, std::vector& mol_ids, std::vector>& nodes_ids, const std::pair& arrow_id); - void _generateCdxmlObjIds(BaseReaction& rxn, std::vector& mol_ids, std::vector& meta_ids, std::vector>& nodes_ids); + void _generateCdxmlObjIds(BaseReaction& rxn, std::vector& mol_ids, std::vector& meta_ids, std::vector>& nodes_ids); void _addTitle(BaseReaction& rxn, MoleculeCdxmlSaver& molsaver); int _id; bool _is_binary; diff --git a/core/indigo-core/reaction/src/reaction_cdxml_saver.cpp b/core/indigo-core/reaction/src/reaction_cdxml_saver.cpp index 5314c41ef4..5ddf205ffe 100644 --- a/core/indigo-core/reaction/src/reaction_cdxml_saver.cpp +++ b/core/indigo-core/reaction/src/reaction_cdxml_saver.cpp @@ -80,7 +80,7 @@ void ReactionCdxmlSaver::saveReaction(BaseReaction& rxn) std::vector mol_ids; std::vector meta_ids; - std::vector> nodes_ids; + std::vector> nodes_ids; MoleculeCdxmlSaver molsaver(_output, _is_binary); MoleculeCdxmlSaver::Bounds b; @@ -296,7 +296,7 @@ void ReactionCdxmlSaver::_closeScheme(MoleculeCdxmlSaver& molsaver) molsaver.endCurrentElement(); } -void ReactionCdxmlSaver::_addStep(BaseReaction& rxn, MoleculeCdxmlSaver& molsaver, std::vector& mol_ids, std::vector>& nodes_ids, +void ReactionCdxmlSaver::_addStep(BaseReaction& rxn, MoleculeCdxmlSaver& molsaver, std::vector& mol_ids, std::vector>& nodes_ids, const std::pair& arrow_id) { int id = -1; @@ -418,7 +418,7 @@ void ReactionCdxmlSaver::_addStep(BaseReaction& rxn, MoleculeCdxmlSaver& molsave } void ReactionCdxmlSaver::_generateCdxmlObjIds(BaseReaction& rxn, std::vector& mol_ids, std::vector& meta_ids, - std::vector>& nodes_ids) + std::vector>& nodes_ids) { for (auto i = rxn.begin(); i != rxn.end(); i = rxn.next(i)) { @@ -428,7 +428,7 @@ void ReactionCdxmlSaver::_generateCdxmlObjIds(BaseReaction& rxn, std::vector Date: Thu, 20 Jun 2024 14:35:11 +0200 Subject: [PATCH 02/20] bad mapping --- core/indigo-core/molecule/base_molecule.h | 2 +- core/indigo-core/molecule/molecule.h | 1 - .../molecule/molecule_layered_molecules.h | 1 - core/indigo-core/molecule/query_molecule.h | 1 - .../molecule/src/base_molecule.cpp | 48 +++++++++++++++---- core/indigo-core/molecule/src/molecule.cpp | 22 +-------- .../molecule/src/molecule_cdxml_saver.cpp | 4 ++ .../molecule/src/molecule_json_loader.cpp | 1 + .../molecule/src/molecule_json_saver.cpp | 2 +- .../src/molecule_layered_molecules.cpp | 5 -- .../molecule/src/query_molecule.cpp | 5 -- core/render2d/src/render_internal.cpp | 2 +- utils/indigo-depict/main.c | 2 +- 13 files changed, 50 insertions(+), 46 deletions(-) diff --git a/core/indigo-core/molecule/base_molecule.h b/core/indigo-core/molecule/base_molecule.h index 84b8a0f8a6..d73896c441 100644 --- a/core/indigo-core/molecule/base_molecule.h +++ b/core/indigo-core/molecule/base_molecule.h @@ -220,7 +220,7 @@ namespace indigo virtual const int getTemplateAtomDisplayOption(int idx) = 0; virtual const int getTemplateAtomTemplateIndex(int idx) = 0; void getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash>& templates_map); - virtual void getTemplateAtomDirectionsMap(std::vector>& directions_map) = 0; + void getTemplateAtomDirectionsMap(std::vector>& directions_map); int countRSites(); int countTemplateAtoms(); diff --git a/core/indigo-core/molecule/molecule.h b/core/indigo-core/molecule/molecule.h index 21847f13f3..dafb85e84a 100644 --- a/core/indigo-core/molecule/molecule.h +++ b/core/indigo-core/molecule/molecule.h @@ -105,7 +105,6 @@ namespace indigo const char* getTemplateAtomClass(int idx) override; const int getTemplateAtomTemplateIndex(int idx) override; const int getTemplateAtomDisplayOption(int idx) override; - void getTemplateAtomDirectionsMap(std::vector>& directions_map) override; bool isRSite(int atom_idx) override; dword getRSiteBits(int atom_idx) override; diff --git a/core/indigo-core/molecule/molecule_layered_molecules.h b/core/indigo-core/molecule/molecule_layered_molecules.h index 82d2d581da..6d4f794112 100644 --- a/core/indigo-core/molecule/molecule_layered_molecules.h +++ b/core/indigo-core/molecule/molecule_layered_molecules.h @@ -105,7 +105,6 @@ namespace indigo const char* getTemplateAtomClass(int idx) override; const int getTemplateAtomDisplayOption(int idx) override; - void getTemplateAtomDirectionsMap(std::vector>& directions_map) override; bool isRSite(int atom_idx) override; dword getRSiteBits(int atom_idx) override; diff --git a/core/indigo-core/molecule/query_molecule.h b/core/indigo-core/molecule/query_molecule.h index 46b9d23a2c..8b924f9bfd 100644 --- a/core/indigo-core/molecule/query_molecule.h +++ b/core/indigo-core/molecule/query_molecule.h @@ -326,7 +326,6 @@ namespace indigo const char* getTemplateAtomClass(int idx) override; const int getTemplateAtomDisplayOption(int idx) override; const int getTemplateAtomTemplateIndex(int idx) override; - void getTemplateAtomDirectionsMap(std::vector>& directions_map) override; bool isRSite(int atom_idx) override; dword getRSiteBits(int atom_idx) override; diff --git a/core/indigo-core/molecule/src/base_molecule.cpp b/core/indigo-core/molecule/src/base_molecule.cpp index 10023afd78..0b21038be0 100644 --- a/core/indigo-core/molecule/src/base_molecule.cpp +++ b/core/indigo-core/molecule/src/base_molecule.cpp @@ -2952,6 +2952,26 @@ bool BaseMolecule::isAtomBelongsSGroup(int idx) return sgs.size() > 0; } +void BaseMolecule::getTemplateAtomDirectionsMap(std::vector>& directions_map) +{ + directions_map.clear(); + if (vertexCount()) + { + directions_map.resize(vertexEnd()); + for (int i = template_attachment_points.begin(); i != template_attachment_points.end(); i = template_attachment_points.next(i)) + { + auto& tap = template_attachment_points[i]; + if (tap.ap_id.size()) + { + Array atom_label; + getAtomSymbol(tap.ap_occur_idx, atom_label); + int ap_id = tap.ap_id[0] - 'A'; + directions_map[tap.ap_occur_idx].emplace(ap_id, tap.ap_aidx); + } + } + } +} + int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) { int result = 0; @@ -2962,6 +2982,7 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) QS_DEF(Array, att_atoms); QS_DEF(Array, tg_atoms); QS_DEF(Array, lvgroups); + QS_DEF(Array, atoms_to_delete); QS_DEF(StringPool, ap_points_ids); QS_DEF(Array, ap_ids); QS_DEF(Array, ap_id); @@ -2982,11 +3003,19 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) ap_points_ids.clear(); ap_ids.clear(); - fragment.sgroups.findSGroups(SGroup::SG_CLASS, "LGRP", sgs); for (int j = fragment.sgroups.begin(); j != fragment.sgroups.end(); j = fragment.sgroups.next(j)) { - if (sgs.find(j) == -1) - base_sgs.push(j); + // how to check if group is connected? + auto& sg = fragment.sgroups.getSGroup(j); + if (sg.sgroup_type == SGroup::SG_TYPE_SUP) + { + Superatom& sa = (Superatom&)sg; + BufferScanner sc(sa.sa_class); + if (sc.findWordIgnoreCase("LGRP")) + sgs.push(j); + else + base_sgs.push(j); + } } if (base_sgs.size() == 0) @@ -3014,11 +3043,12 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) tg_atoms.push(ap.aidx); lvgroups.push(ap.lvidx); ap_ids.push(ap_points_ids.add(ap.apid)); - + ap.lvidx = -1; // printf("idx = %d, att_atom_idx = %d, ap.aidx = %d, ap.lvidx = %d, ap_id = %s\n", idx, att_atom_idx, ap.aidx, ap.lvidx, ap.apid.ptr()); } } + mergeWithMolecule(fragment, &mapping); for (const auto sg_index : sgs) { const SGroup& lvg = fragment.sgroups.getSGroup(sg_index); @@ -3026,7 +3056,8 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) { if (lvg.atoms.find(lvgroup_index) > -1) { - fragment.removeSGroupWithBasis(sg_index); + atoms_to_delete.push(mapping[lvg.atoms[0]]); + fragment.removeSGroup(sg_index); if (!fragment.sgroups.hasSGroup(sg_index)) { break; @@ -3035,8 +3066,6 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) } } - mergeWithMolecule(fragment, &mapping); - for (auto i : fragment.vertices()) { int aidx = mapping[i]; @@ -3123,7 +3152,7 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) // printf("SUP AP ap.aidx = %d, tg_atoms[i] = %d, mapping[tg_atoms[i]] = %d\n", ap.aidx, tg_atoms[i], mapping[tg_atoms[i]]); - if (ap.aidx == mapping[tg_atoms[i]]) + if (ap.aidx == mapping[tg_atoms[i]] && ap.lvidx != -1) ap.lvidx = att_atoms[i]; } } @@ -3144,7 +3173,8 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) sg.atoms.concat(added_atoms); } - removeAtom(idx); + atoms_to_delete.push(idx); + removeAtoms(atoms_to_delete); return result; } diff --git a/core/indigo-core/molecule/src/molecule.cpp b/core/indigo-core/molecule/src/molecule.cpp index 05065116fc..c78e08b3d7 100644 --- a/core/indigo-core/molecule/src/molecule.cpp +++ b/core/indigo-core/molecule/src/molecule.cpp @@ -878,7 +878,9 @@ int Molecule::_getImplicitHForConnectivity(int idx, int conn, bool use_cache) else if (Element::calcValence(atom.number, atom.charge, RADICAL_DOUBLET, conn, valence, impl_h, false)) radical = RADICAL_DOUBLET; else + { throw Element::Error("can not calculate valence on %s, charge %d, connectivity %d", Element::toString(atom.number), atom.charge, conn); + } if (use_cache) { _radicals.expandFill(idx + 1, -1); @@ -1483,26 +1485,6 @@ const int Molecule::getTemplateAtomDisplayOption(int idx) return res; } -void Molecule::getTemplateAtomDirectionsMap(std::vector>& directions_map) -{ - directions_map.clear(); - if (vertexCount()) - { - directions_map.resize(vertexEnd()); - for (int i = template_attachment_points.begin(); i != template_attachment_points.end(); i = template_attachment_points.next(i)) - { - auto& tap = template_attachment_points[i]; - if (tap.ap_id.size()) - { - Array atom_label; - getAtomSymbol(tap.ap_occur_idx, atom_label); - int ap_id = tap.ap_id[0] - 'A'; - directions_map[tap.ap_occur_idx].emplace(ap_id, tap.ap_aidx); - } - } - } -} - BaseMolecule* Molecule::neu() { return new Molecule(); diff --git a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp index 4b344944c2..4ec3af0126 100644 --- a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp +++ b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp @@ -1214,6 +1214,7 @@ void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& o { std::unique_ptr mol(bmol.neu()); mol->clone_KeepIndices(bmol); + mol->transformTemplatesToSuperatoms(); _atoms_ids.clear(); _bonds_ids.clear(); @@ -1252,7 +1253,10 @@ void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& o _atoms_ids.emplace(i, ++_id); for (int i = mol->edgeBegin(); i != mol->edgeEnd(); i = mol->edgeNext(i)) + { _bonds_ids.emplace(i, ++_id); + std::cout << _id << std::endl; + } Vec2f min_coord, max_coord; diff --git a/core/indigo-core/molecule/src/molecule_json_loader.cpp b/core/indigo-core/molecule/src/molecule_json_loader.cpp index 2617ecfbf7..1c7b176f7d 100644 --- a/core/indigo-core/molecule/src/molecule_json_loader.cpp +++ b/core/indigo-core/molecule/src/molecule_json_loader.cpp @@ -1735,6 +1735,7 @@ void MoleculeJsonLoader::loadMolecule(BaseMolecule& mol, bool load_arrows) int arrows_count = mol.meta().getMetaCount(KETReactionArrow::CID); if (arrows_count && !load_arrows) throw Error("Not a molecule. Found %d arrows.", arrows_count); + mol.transformTemplatesToSuperatoms(); } void MoleculeJsonLoader::loadMetaObjects(rapidjson::Value& meta_objects, MetaDataStorage& meta_interface) diff --git a/core/indigo-core/molecule/src/molecule_json_saver.cpp b/core/indigo-core/molecule/src/molecule_json_saver.cpp index ef31016d93..22c958f3e5 100644 --- a/core/indigo-core/molecule/src/molecule_json_saver.cpp +++ b/core/indigo-core/molecule/src/molecule_json_saver.cpp @@ -341,7 +341,7 @@ void MoleculeJsonSaver::saveSGroup(SGroup& sgroup, JsonWriter& writer) if (atp_id_str.length() > 0) { writer.Key("attachmentId"); - writer.String(atp_id_str.c_str()); + writer.String(convertAPToHELM(atp_id_str).c_str()); } writer.EndObject(); } diff --git a/core/indigo-core/molecule/src/molecule_layered_molecules.cpp b/core/indigo-core/molecule/src/molecule_layered_molecules.cpp index 759724e8f3..4bef0e268a 100644 --- a/core/indigo-core/molecule/src/molecule_layered_molecules.cpp +++ b/core/indigo-core/molecule/src/molecule_layered_molecules.cpp @@ -391,11 +391,6 @@ const int LayeredMolecules::getTemplateAtomDisplayOption(int idx) return _proto.getTemplateAtomDisplayOption(idx); } -void LayeredMolecules::getTemplateAtomDirectionsMap(std::vector>& directions_map) -{ - return _proto.getTemplateAtomDirectionsMap(directions_map); -} - bool LayeredMolecules::isRSite(int idx) { return _proto.isRSite(idx); diff --git a/core/indigo-core/molecule/src/query_molecule.cpp b/core/indigo-core/molecule/src/query_molecule.cpp index 8a9162627c..0a18a14713 100644 --- a/core/indigo-core/molecule/src/query_molecule.cpp +++ b/core/indigo-core/molecule/src/query_molecule.cpp @@ -1035,11 +1035,6 @@ const int QueryMolecule::getTemplateAtomTemplateIndex(int /*idx*/) return -1; } -void QueryMolecule::getTemplateAtomDirectionsMap(std::vector>& /*directions_map*/) -{ - throw Error("QueryMolecule::getTemplateAtomDirectionsMap not implemented"); -} - const int QueryMolecule::getTemplateAtomDisplayOption(int /*idx*/) { return -1; diff --git a/core/render2d/src/render_internal.cpp b/core/render2d/src/render_internal.cpp index af5b28feac..01101c787b 100644 --- a/core/render2d/src/render_internal.cpp +++ b/core/render2d/src/render_internal.cpp @@ -876,7 +876,7 @@ void MoleculeRenderInternal::_cloneAndFillMappings() _bondMappingInv.clear(); for (int i = clone->edgeBegin(); i < clone->edgeEnd(); i = clone->edgeNext(i)) { - _bondMappingInv.emplace(i, BaseMolecule::findMappedEdge(*clone, *_mol, i, _atomMappingInv.ptr())); + _bondMappingInv.emplace(i, BaseMolecule::findMappedEdge(*clone, *_mol, i, _atomMapping.ptr())); } _mol = clone; _own_mol = true; diff --git a/utils/indigo-depict/main.c b/utils/indigo-depict/main.c index dc776994d8..bdd721531b 100644 --- a/utils/indigo-depict/main.c +++ b/utils/indigo-depict/main.c @@ -865,7 +865,7 @@ int main(int argc, char* argv[]) indigoSetErrorHandler(onError, 0); indigoSetOption("ignore-stereochemistry-errors", "on"); - indigoSetOption("ignore-bad-valence", "on"); + // indigoSetOption("ignore-bad-valence", "on"); indigoSetOption("molfile-saving-mode", "3000"); indigoSetOptionBool("json-saving-pretty", "on"); From 7452f381af50e6d4d6c60ad528d50eba9eb19ef2 Mon Sep 17 00:00:00 2001 From: even1024 Date: Fri, 21 Jun 2024 07:48:04 +0200 Subject: [PATCH 03/20] bad mapping --- .../molecule/molecule_cdxml_saver.h | 4 +- .../molecule/src/base_molecule.cpp | 3 +- .../molecule/src/molecule_cdxml_saver.cpp | 64 +++++++++---------- 3 files changed, 36 insertions(+), 35 deletions(-) diff --git a/core/indigo-core/molecule/molecule_cdxml_saver.h b/core/indigo-core/molecule/molecule_cdxml_saver.h index eed9959fc9..06832ac6ac 100644 --- a/core/indigo-core/molecule/molecule_cdxml_saver.h +++ b/core/indigo-core/molecule/molecule_cdxml_saver.h @@ -65,7 +65,7 @@ namespace indigo ~MoleculeCdxmlSaver(); - void saveMolecule(BaseMolecule& mol); + void saveMolecule(BaseMolecule& bmol); void addNodeToFragment(BaseMolecule& mol, tinyxml2::XMLElement* fragment, int atom_idx, const Vec2f& offset, Vec2f& min_coord, Vec2f& max_coord, Vec2f& node_pos); @@ -144,7 +144,7 @@ namespace indigo private: MoleculeCdxmlSaver(const MoleculeCdxmlSaver&); // no implicit copy - std::unordered_set _atoms_excluded; + std::unordered_map _atoms_excluded; std::unordered_set _bonds_excluded; std::unordered_set _bonds_included; std::vector _out_connections; diff --git a/core/indigo-core/molecule/src/base_molecule.cpp b/core/indigo-core/molecule/src/base_molecule.cpp index 0b21038be0..eca04728c5 100644 --- a/core/indigo-core/molecule/src/base_molecule.cpp +++ b/core/indigo-core/molecule/src/base_molecule.cpp @@ -2993,7 +2993,7 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) TGroup& tgroup = tgroups.getTGroup(tg_idx); fragment.clear(); - fragment.clone_KeepIndices(*tgroup.fragment.get()); + fragment.clone(*tgroup.fragment.get()); sgs.clear(); att_atoms.clear(); @@ -3010,6 +3010,7 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) if (sg.sgroup_type == SGroup::SG_TYPE_SUP) { Superatom& sa = (Superatom&)sg; + sa.contracted = DisplayOption::Expanded; BufferScanner sc(sa.sa_class); if (sc.findWordIgnoreCase("LGRP")) sgs.push(j); diff --git a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp index 4ec3af0126..4824f735f4 100644 --- a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp +++ b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp @@ -920,9 +920,10 @@ void MoleculeCdxmlSaver::_collectSuperatoms(BaseMolecule& mol) _super_atoms.emplace(i, std::vector{}); auto& atoms_list = _super_atoms.at(i); Superatom& sa = (Superatom&)sgroup; + // collect atoms of all the superatoms for (int j = 0; j < sa.atoms.size(); ++j) { - _atoms_excluded.insert(sa.atoms[j]); + _atoms_excluded.emplace(sa.atoms[j], i); atoms_list.push_back(sa.atoms[j]); } } @@ -932,17 +933,16 @@ void MoleculeCdxmlSaver::_collectSuperatoms(BaseMolecule& mol) for (int i = mol.edgeBegin(); i != mol.edgeEnd(); i = mol.edgeNext(i)) { auto& edge = mol.getEdge(i); - int v_count = 0; - if (_atoms_excluded.find(edge.beg) != _atoms_excluded.end()) - v_count++; - if (_atoms_excluded.find(edge.end) != _atoms_excluded.end()) - v_count++; + auto beg_it = _atoms_excluded.find(edge.beg); + auto end_it = _atoms_excluded.find(edge.end); - if (v_count) - _bonds_excluded.insert(i); + if (beg_it != _atoms_excluded.end() || end_it != _atoms_excluded.end()) + { + if (beg_it != _atoms_excluded.end() && end_it != _atoms_excluded.end() && beg_it->second == end_it->second) + _bonds_included.insert(i); - if (v_count == 2) // 2 means that both bond's atoms belongs to superatom - _bonds_included.insert(i); + _bonds_excluded.insert(i); + } } } @@ -1090,6 +1090,7 @@ void MoleculeCdxmlSaver::addFragmentNodes(BaseMolecule& mol, tinyxml2::XMLElemen { int nei_atom_idx = vx.neiVertex(nei_idx); int nei_edge_idx = vx.neiEdge(nei_idx); + // if atom is not in superatom if (_atoms_excluded.find(nei_atom_idx) == _atoms_excluded.end()) { // external neighbor found @@ -1212,10 +1213,6 @@ void MoleculeCdxmlSaver::saveRGroup(PtrPool& fragments, const Vec2 void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& offset, float structure_scale, int frag_id, int& id, std::map& atom_ids) { - std::unique_ptr mol(bmol.neu()); - mol->clone_KeepIndices(bmol); - mol->transformTemplatesToSuperatoms(); - _atoms_ids.clear(); _bonds_ids.clear(); _super_atoms.clear(); @@ -1249,21 +1246,20 @@ void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& o _id = back_it->second; } else - for (int i = mol->vertexBegin(); i != mol->vertexEnd(); i = mol->vertexNext(i)) + for (int i = bmol.vertexBegin(); i != bmol.vertexEnd(); i = bmol.vertexNext(i)) _atoms_ids.emplace(i, ++_id); - for (int i = mol->edgeBegin(); i != mol->edgeEnd(); i = mol->edgeNext(i)) + for (int i = bmol.edgeBegin(); i != bmol.edgeEnd(); i = bmol.edgeNext(i)) { _bonds_ids.emplace(i, ++_id); - std::cout << _id << std::endl; } Vec2f min_coord, max_coord; - _collectSuperatoms(*mol); - addFragmentNodes(*mol, fragment, offset, min_coord, max_coord); - addNodesToFragment(*mol, fragment, offset, min_coord, max_coord); - addBondsToFragment(*mol, fragment); + _collectSuperatoms(bmol); + addFragmentNodes(bmol, fragment, offset, min_coord, max_coord); + addNodesToFragment(bmol, fragment, offset, min_coord, max_coord); + addBondsToFragment(bmol, fragment); for (const auto& out_bond : _out_connections) { @@ -1274,7 +1270,7 @@ void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& o bond->SetAttribute("E", out_bond.end); } - if (mol->isChiral()) + if (bmol.isChiral()) { Vec2f chiral_pos(max_coord.x, max_coord.y); Vec2f bbox(_scale * chiral_pos.x, -_scale * chiral_pos.y); @@ -1296,8 +1292,8 @@ void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& o _current = fragment; } - for (int i = 0; i < mol->meta().metaData().size(); ++i) - addMetaObject(*mol->meta().metaData()[i], ++_id); + for (int i = 0; i < bmol.meta().metaData().size(); ++i) + addMetaObject(*bmol.meta().metaData()[i], ++_id); _current = parent; id = _id; @@ -1927,18 +1923,22 @@ int MoleculeCdxmlSaver::getHydrogenCount(BaseMolecule& mol, int idx, int charge, return h; } -void MoleculeCdxmlSaver::saveMolecule(BaseMolecule& mol) +void MoleculeCdxmlSaver::saveMolecule(BaseMolecule& bmol) { + std::unique_ptr mol(bmol.neu()); + mol->clone(bmol); + mol->transformTemplatesToSuperatoms(); + Vec3f min_coord, max_coord; _id = 0; - if (mol.have_xyz) + if (mol->have_xyz) { - for (int i = mol.vertexBegin(); i != mol.vertexEnd(); i = mol.vertexNext(i)) + for (int i = mol->vertexBegin(); i != mol->vertexEnd(); i = mol->vertexNext(i)) { - Vec3f& pos = mol.getAtomXyz(i); - if (i == mol.vertexBegin()) + Vec3f& pos = mol->getAtomXyz(i); + if (i == mol->vertexBegin()) min_coord = max_coord = pos; else { @@ -1963,10 +1963,10 @@ void MoleculeCdxmlSaver::saveMolecule(BaseMolecule& mol) Vec2f offset(-min_coord.x, -max_coord.y); - saveMoleculeFragment(mol, offset, 1); - for (int i = 1; i <= mol.rgroups.getRGroupCount(); i++) + saveMoleculeFragment(*mol, offset, 1); + for (int i = 1; i <= mol->rgroups.getRGroupCount(); i++) { - auto& rgrp = mol.rgroups.getRGroup(i); + auto& rgrp = mol->rgroups.getRGroup(i); if (rgrp.fragments.size()) saveRGroup(rgrp.fragments, offset, i); } From ca42c4336fdec225e2f74c169cc91b0b9773f6b6 Mon Sep 17 00:00:00 2001 From: even1024 Date: Fri, 21 Jun 2024 09:40:51 +0200 Subject: [PATCH 04/20] fragment fix --- core/indigo-core/molecule/src/molecule_cdxml_saver.cpp | 9 +++++++-- core/indigo-core/molecule/src/molecule_json_loader.cpp | 1 - utils/indigo-depict/main.c | 2 +- 3 files changed, 8 insertions(+), 4 deletions(-) diff --git a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp index 4824f735f4..51ec0a2b38 100644 --- a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp +++ b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp @@ -938,8 +938,13 @@ void MoleculeCdxmlSaver::_collectSuperatoms(BaseMolecule& mol) if (beg_it != _atoms_excluded.end() || end_it != _atoms_excluded.end()) { - if (beg_it != _atoms_excluded.end() && end_it != _atoms_excluded.end() && beg_it->second == end_it->second) - _bonds_included.insert(i); + if (beg_it != _atoms_excluded.end() && end_it != _atoms_excluded.end()) + { + if (beg_it->second == end_it->second) + _bonds_included.insert(i); + else + continue; + } _bonds_excluded.insert(i); } diff --git a/core/indigo-core/molecule/src/molecule_json_loader.cpp b/core/indigo-core/molecule/src/molecule_json_loader.cpp index 1c7b176f7d..2617ecfbf7 100644 --- a/core/indigo-core/molecule/src/molecule_json_loader.cpp +++ b/core/indigo-core/molecule/src/molecule_json_loader.cpp @@ -1735,7 +1735,6 @@ void MoleculeJsonLoader::loadMolecule(BaseMolecule& mol, bool load_arrows) int arrows_count = mol.meta().getMetaCount(KETReactionArrow::CID); if (arrows_count && !load_arrows) throw Error("Not a molecule. Found %d arrows.", arrows_count); - mol.transformTemplatesToSuperatoms(); } void MoleculeJsonLoader::loadMetaObjects(rapidjson::Value& meta_objects, MetaDataStorage& meta_interface) diff --git a/utils/indigo-depict/main.c b/utils/indigo-depict/main.c index bdd721531b..dc776994d8 100644 --- a/utils/indigo-depict/main.c +++ b/utils/indigo-depict/main.c @@ -865,7 +865,7 @@ int main(int argc, char* argv[]) indigoSetErrorHandler(onError, 0); indigoSetOption("ignore-stereochemistry-errors", "on"); - // indigoSetOption("ignore-bad-valence", "on"); + indigoSetOption("ignore-bad-valence", "on"); indigoSetOption("molfile-saving-mode", "3000"); indigoSetOptionBool("json-saving-pretty", "on"); From c8e45df8fab4544e0d0e4da2a0ad888a6c102996 Mon Sep 17 00:00:00 2001 From: even1024 Date: Tue, 25 Jun 2024 08:37:25 +0200 Subject: [PATCH 05/20] fragment fix --- core/indigo-core/molecule/ket_commons.h | 16 ++ .../molecule/molecule_cdxml_saver.h | 20 ++- .../molecule/src/base_molecule.cpp | 11 +- .../molecule/src/molecule_cdxml_saver.cpp | 143 ++++++++++-------- 4 files changed, 119 insertions(+), 71 deletions(-) diff --git a/core/indigo-core/molecule/ket_commons.h b/core/indigo-core/molecule/ket_commons.h index 3ab81a27b0..8f24366e9c 100644 --- a/core/indigo-core/molecule/ket_commons.h +++ b/core/indigo-core/molecule/ket_commons.h @@ -337,5 +337,21 @@ namespace indigo return bh(p.second) + 0x9e3779b9 + (seed << 6) + (seed >> 2); } }; + + struct commutative_pair_int_hash + { + pair_int_hash pih; + public: + size_t operator()(const std::pair& p) const + { + std::pair sorted_pair(p); + if (sorted_pair.first > sorted_pair.second) + std::swap(sorted_pair.first, sorted_pair.second); + auto c_val = pih(sorted_pair); + std::cout << "hash:" << c_val << std::endl; + return c_val; + } + }; + } #endif diff --git a/core/indigo-core/molecule/molecule_cdxml_saver.h b/core/indigo-core/molecule/molecule_cdxml_saver.h index 06832ac6ac..c31f10440c 100644 --- a/core/indigo-core/molecule/molecule_cdxml_saver.h +++ b/core/indigo-core/molecule/molecule_cdxml_saver.h @@ -60,12 +60,23 @@ namespace indigo int end; }; + struct SuperatomDesc + { + SuperatomDesc(int uid) : id(uid) + { + } + int id; + std::vector atoms; + std::vector bonds; + }; + public: explicit MoleculeCdxmlSaver(Output& output, bool is_binary = false); ~MoleculeCdxmlSaver(); void saveMolecule(BaseMolecule& bmol); + void deleteNamelessSGroups(BaseMolecule& bmol); void addNodeToFragment(BaseMolecule& mol, tinyxml2::XMLElement* fragment, int atom_idx, const Vec2f& offset, Vec2f& min_coord, Vec2f& max_coord, Vec2f& node_pos); @@ -144,14 +155,13 @@ namespace indigo private: MoleculeCdxmlSaver(const MoleculeCdxmlSaver&); // no implicit copy - std::unordered_map _atoms_excluded; - std::unordered_set _bonds_excluded; - std::unordered_set _bonds_included; - std::vector _out_connections; + std::unordered_map _superatoms_atoms; + std::unordered_map _superatoms_bonds; + std::list _out_connections; std::map _atoms_ids; std::map _bonds_ids; - std::map> _super_atoms; + std::map _superatoms; int _id; float _scale; diff --git a/core/indigo-core/molecule/src/base_molecule.cpp b/core/indigo-core/molecule/src/base_molecule.cpp index eca04728c5..8c880bb45a 100644 --- a/core/indigo-core/molecule/src/base_molecule.cpp +++ b/core/indigo-core/molecule/src/base_molecule.cpp @@ -3070,10 +3070,10 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) for (auto i : fragment.vertices()) { int aidx = mapping[i]; + auto tpos = getAtomXyz(idx); + tpos.add(fragment.getAtomXyz(i)); if (aidx > -1) - { - setAtomXyz(aidx, getAtomXyz(idx)); - } + setAtomXyz(aidx, tpos); } QS_DEF(Array, added_atoms); @@ -4658,7 +4658,7 @@ void BaseMolecule::getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash> templates; - + bool modified = false; getTemplatesMap(templates); for (auto atom_idx = vertexBegin(); atom_idx < vertexEnd(); atom_idx = vertexNext(atom_idx)) { @@ -4677,7 +4677,10 @@ void BaseMolecule::transformTemplatesToSuperatoms() } } if (tg_idx != -1) + { _transformTGroupToSGroup(atom_idx, tg_idx); + modified = true; + } } } tgroups.clear(); diff --git a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp index 51ec0a2b38..fe075bc76c 100644 --- a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp +++ b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp @@ -909,45 +909,38 @@ void MoleculeCdxmlSaver::addNodeToFragment(BaseMolecule& mol, XMLElement* fragme void MoleculeCdxmlSaver::_collectSuperatoms(BaseMolecule& mol) { - _atoms_excluded.clear(); - _bonds_excluded.clear(); - _bonds_included.clear(); for (int i = mol.sgroups.begin(); i != mol.sgroups.end(); i = mol.sgroups.next(i)) { SGroup& sgroup = mol.sgroups.getSGroup(i); if (sgroup.sgroup_type == SGroup::SG_TYPE_SUP) { - _super_atoms.emplace(i, std::vector{}); - auto& atoms_list = _super_atoms.at(i); + _superatoms.emplace(i, ++_id); + auto& atoms_list = _superatoms.at(i).atoms; + Superatom& sa = (Superatom&)sgroup; // collect atoms of all the superatoms for (int j = 0; j < sa.atoms.size(); ++j) { - _atoms_excluded.emplace(sa.atoms[j], i); + _superatoms_atoms.emplace(sa.atoms[j], i); atoms_list.push_back(sa.atoms[j]); } } } - if (_atoms_excluded.size()) + if (_superatoms_atoms.size()) for (int i = mol.edgeBegin(); i != mol.edgeEnd(); i = mol.edgeNext(i)) { auto& edge = mol.getEdge(i); - auto beg_it = _atoms_excluded.find(edge.beg); - auto end_it = _atoms_excluded.find(edge.end); + auto beg_it = _superatoms_atoms.find(edge.beg); + auto end_it = _superatoms_atoms.find(edge.end); - if (beg_it != _atoms_excluded.end() || end_it != _atoms_excluded.end()) - { - if (beg_it != _atoms_excluded.end() && end_it != _atoms_excluded.end()) - { - if (beg_it->second == end_it->second) - _bonds_included.insert(i); - else - continue; - } + if (beg_it != _superatoms_atoms.end() && end_it != _superatoms_atoms.end() && beg_it->second == end_it->second) + _superatoms.at(beg_it->second).bonds.push_back(i); - _bonds_excluded.insert(i); - } + if (beg_it != _superatoms_atoms.end()) + _superatoms_bonds.emplace(i, beg_it->second); + else if (end_it != _superatoms_atoms.end()) + _superatoms_bonds.emplace(i, end_it->second); } } @@ -1056,7 +1049,8 @@ void MoleculeCdxmlSaver::addBondsToFragment(BaseMolecule& mol, tinyxml2::XMLElem { for (int i = mol.edgeBegin(); i != mol.edgeEnd(); i = mol.edgeNext(i)) { - if (_bonds_excluded.find(i) == _bonds_excluded.end()) + // skip bonds from superatoms + if (_superatoms_bonds.find(i) == _superatoms_bonds.end()) addBondToFragment(mol, fragment, i); } } @@ -1066,37 +1060,43 @@ void MoleculeCdxmlSaver::addNodesToFragment(BaseMolecule& mol, XMLElement* fragm Vec2f dummy_pos; for (int i = mol.vertexBegin(); i != mol.vertexEnd(); i = mol.vertexNext(i)) { - if (_atoms_excluded.find(i) == _atoms_excluded.end()) // skip atoms from superatoms + // skip atoms from superatoms + if (_superatoms_atoms.find(i) == _superatoms_atoms.end()) addNodeToFragment(mol, fragment, i, offset, min_coord, max_coord, dummy_pos); } } void MoleculeCdxmlSaver::addFragmentNodes(BaseMolecule& mol, tinyxml2::XMLElement* fragment, const Vec2f& offset, Vec2f& min_coord, Vec2f& max_coord) { - for (auto& kvp : _super_atoms) + // iterate over superatoms + std::unordered_map, int, pair_int_hash> outer_bond_ids; + + for (auto& kvp : _superatoms) { std::vector> ext_connections; std::vector connection_order, bond_ordering; - std::set int_connections; XMLElement* node = _doc->NewElement("n"); fragment->LinkEndChild(node); - node->SetAttribute("id", ++_id); - int fragment_node_id = _id; + int fragment_node_id = kvp.second.id; + node->SetAttribute("id", fragment_node_id); node->SetAttribute("NodeType", "Fragment"); XMLElement* super_fragment = _doc->NewElement("fragment"); super_fragment->SetAttribute("id", ++_id); node->LinkEndChild(super_fragment); - for (auto atom_idx : kvp.second) + // iterate atoms in the superatom + for (auto atom_idx : kvp.second.atoms) { Vec2f pos; addNodeToFragment(mol, super_fragment, atom_idx, offset, min_coord, max_coord, pos); auto& vx = mol.getVertex(atom_idx); + // iterate neighbors for (auto nei_idx = vx.neiBegin(); nei_idx != vx.neiEnd(); nei_idx = vx.neiNext(nei_idx)) { int nei_atom_idx = vx.neiVertex(nei_idx); int nei_edge_idx = vx.neiEdge(nei_idx); - // if atom is not in superatom - if (_atoms_excluded.find(nei_atom_idx) == _atoms_excluded.end()) + auto ex_atom_it = _superatoms_atoms.find(nei_atom_idx); + // if atom is not in the superatom + if (ex_atom_it == _superatoms_atoms.end() || ex_atom_it->second != kvp.first) { // external neighbor found XMLElement* connection_node = _doc->NewElement("n"); @@ -1105,19 +1105,25 @@ void MoleculeCdxmlSaver::addFragmentNodes(BaseMolecule& mol, tinyxml2::XMLElemen connection_node->SetAttribute("NodeType", "ExternalConnectionPoint"); ext_connections.emplace_back(_id, _atoms_ids[atom_idx]); connection_order.push_back(_id); - bond_ordering.push_back(++_id); - _out_connections.emplace_back(_id, _atoms_ids[nei_atom_idx], fragment_node_id); - } - - if (_bonds_included.find(nei_edge_idx) != _bonds_included.end()) - { - if (int_connections.find(nei_edge_idx) == int_connections.end()) - int_connections.insert(nei_edge_idx); + // if this connection already exists, _id should be reused for bond_ordering + auto out_bond = std::make_pair(std::min(nei_atom_idx, atom_idx), std::max(nei_atom_idx, atom_idx)); + auto outer_bond_it = outer_bond_ids.find(out_bond); + if (outer_bond_it == outer_bond_ids.end()) + { + bond_ordering.push_back(++_id); + if (ex_atom_it != _superatoms_atoms.end() && ex_atom_it->second != kvp.first) + _out_connections.emplace_back(_id, _superatoms.at(ex_atom_it->second).id, fragment_node_id); + else + _out_connections.emplace_back(_id, _atoms_ids[nei_atom_idx], fragment_node_id); + outer_bond_ids.emplace(out_bond, _id); + } + else + bond_ordering.push_back( outer_bond_it->second ); } } } - for (int edge_idx : int_connections) + for (int edge_idx : kvp.second.bonds) addBondToFragment(mol, super_fragment, edge_idx); for (const auto& ext_bond : ext_connections) @@ -1218,12 +1224,15 @@ void MoleculeCdxmlSaver::saveRGroup(PtrPool& fragments, const Vec2 void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& offset, float structure_scale, int frag_id, int& id, std::map& atom_ids) { + std::unique_ptr mol(bmol.neu()); + mol->clone(bmol); + deleteNamelessSGroups(*mol); + mol->transformTemplatesToSuperatoms(); _atoms_ids.clear(); _bonds_ids.clear(); - _super_atoms.clear(); - _atoms_excluded.clear(); - _bonds_excluded.clear(); - _bonds_included.clear(); + _superatoms.clear(); + _superatoms_atoms.clear(); + _superatoms_bonds.clear(); _out_connections.clear(); _scale = structure_scale * _bond_length; @@ -1251,20 +1260,20 @@ void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& o _id = back_it->second; } else - for (int i = bmol.vertexBegin(); i != bmol.vertexEnd(); i = bmol.vertexNext(i)) + for (int i = mol->vertexBegin(); i != mol->vertexEnd(); i = mol->vertexNext(i)) _atoms_ids.emplace(i, ++_id); - for (int i = bmol.edgeBegin(); i != bmol.edgeEnd(); i = bmol.edgeNext(i)) + for (int i = mol->edgeBegin(); i != mol->edgeEnd(); i = mol->edgeNext(i)) { _bonds_ids.emplace(i, ++_id); } Vec2f min_coord, max_coord; - _collectSuperatoms(bmol); - addFragmentNodes(bmol, fragment, offset, min_coord, max_coord); - addNodesToFragment(bmol, fragment, offset, min_coord, max_coord); - addBondsToFragment(bmol, fragment); + _collectSuperatoms(*mol); + addFragmentNodes(*mol, fragment, offset, min_coord, max_coord); + addNodesToFragment(*mol, fragment, offset, min_coord, max_coord); + addBondsToFragment(*mol, fragment); for (const auto& out_bond : _out_connections) { @@ -1275,7 +1284,7 @@ void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& o bond->SetAttribute("E", out_bond.end); } - if (bmol.isChiral()) + if (mol->isChiral()) { Vec2f chiral_pos(max_coord.x, max_coord.y); Vec2f bbox(_scale * chiral_pos.x, -_scale * chiral_pos.y); @@ -1297,8 +1306,8 @@ void MoleculeCdxmlSaver::saveMoleculeFragment(BaseMolecule& bmol, const Vec2f& o _current = fragment; } - for (int i = 0; i < bmol.meta().metaData().size(); ++i) - addMetaObject(*bmol.meta().metaData()[i], ++_id); + for (int i = 0; i < mol->meta().metaData().size(); ++i) + addMetaObject(*mol->meta().metaData()[i], ++_id); _current = parent; id = _id; @@ -1930,20 +1939,16 @@ int MoleculeCdxmlSaver::getHydrogenCount(BaseMolecule& mol, int idx, int charge, void MoleculeCdxmlSaver::saveMolecule(BaseMolecule& bmol) { - std::unique_ptr mol(bmol.neu()); - mol->clone(bmol); - mol->transformTemplatesToSuperatoms(); - Vec3f min_coord, max_coord; _id = 0; - if (mol->have_xyz) + if (bmol.have_xyz) { - for (int i = mol->vertexBegin(); i != mol->vertexEnd(); i = mol->vertexNext(i)) + for (int i = bmol.vertexBegin(); i != bmol.vertexEnd(); i = bmol.vertexNext(i)) { - Vec3f& pos = mol->getAtomXyz(i); - if (i == mol->vertexBegin()) + Vec3f& pos = bmol.getAtomXyz(i); + if (i == bmol.vertexBegin()) min_coord = max_coord = pos; else { @@ -1968,10 +1973,10 @@ void MoleculeCdxmlSaver::saveMolecule(BaseMolecule& bmol) Vec2f offset(-min_coord.x, -max_coord.y); - saveMoleculeFragment(*mol, offset, 1); - for (int i = 1; i <= mol->rgroups.getRGroupCount(); i++) + saveMoleculeFragment(bmol, offset, 1); + for (int i = 1; i <= bmol.rgroups.getRGroupCount(); i++) { - auto& rgrp = mol->rgroups.getRGroup(i); + auto& rgrp = bmol.rgroups.getRGroup(i); if (rgrp.fragments.size()) saveRGroup(rgrp.fragments, offset, i); } @@ -1980,6 +1985,20 @@ void MoleculeCdxmlSaver::saveMolecule(BaseMolecule& bmol) endDocument(); } +void MoleculeCdxmlSaver::deleteNamelessSGroups(BaseMolecule& bmol) +{ + for (int j = bmol.sgroups.begin(); j != bmol.sgroups.end(); j = bmol.sgroups.next(j)) + { + SGroup& sg = bmol.sgroups.getSGroup(j); + if (sg.sgroup_type == SGroup::SG_TYPE_SUP) + { + auto& sa = static_cast(sg); + if (sa.subscript.size() == 0 || std::string(sa.subscript.ptr()).size() == 0) + bmol.sgroups.remove(j); + } + } +} + #ifdef _MSC_VER #pragma warning(pop) #endif From 4f93fdce1d08f93abc664c6a728872b4640c5b04 Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 09:11:14 +0200 Subject: [PATCH 06/20] fragment fix --- .../integration/ref/formats/cdx_export.py.out | 1 + .../ref/formats/rxn_to_cdxml.py.out | 24 +++--- .../integration/tests/formats/cdx_export.py | 5 +- .../integration/tests/formats/ket_to_cml.py | 7 +- .../integration/tests/formats/ket_to_mol.py | 1 + .../tests/formats/molecules/macro/sa-mono.mol | 69 +++++++++++++++++ .../tests/formats/ref/1878-ket-to-cml.cml | 2 +- .../tests/formats/ref/963-super.cdxml | 20 ++--- .../formats/ref/BuchwaldHartwig_Rxn1.b64cdx | 2 +- .../formats/ref/BuchwaldHartwig_Rxn2.b64cdx | 2 +- .../tests/formats/ref/Grignard_Rxn1.b64cdx | 2 +- .../formats/ref/O-Alkylation_Rxn2.b64cdx | 2 +- .../tests/formats/ref/Suzuki_Rxn1.b64cdx | 2 +- .../tests/formats/ref/Suzuki_Rxn2.b64cdx | 2 +- .../tests/formats/ref/macro/sa-mono.cdxml | 76 ++++++++++++++----- .../tests/formats/ref/two_bn.b64cdx | 2 +- core/indigo-core/molecule/cml_saver.h | 2 +- core/indigo-core/molecule/src/cml_saver.cpp | 10 ++- 18 files changed, 172 insertions(+), 59 deletions(-) create mode 100644 api/tests/integration/tests/formats/molecules/macro/sa-mono.mol diff --git a/api/tests/integration/ref/formats/cdx_export.py.out b/api/tests/integration/ref/formats/cdx_export.py.out index 2ea2e11060..84d046c6fb 100644 --- a/api/tests/integration/ref/formats/cdx_export.py.out +++ b/api/tests/integration/ref/formats/cdx_export.py.out @@ -2,6 +2,7 @@ enhanced_stereo1:success enhanced_stereo2:success enhanced_stereo3:success +macro/sa-mono:success rgroup:success stereo_either-0020:success two_bn:success diff --git a/api/tests/integration/ref/formats/rxn_to_cdxml.py.out b/api/tests/integration/ref/formats/rxn_to_cdxml.py.out index 43c99e1ddf..e7b179d409 100644 --- a/api/tests/integration/ref/formats/rxn_to_cdxml.py.out +++ b/api/tests/integration/ref/formats/rxn_to_cdxml.py.out @@ -730,16 +730,16 @@ CN_Bond-S-GRP.rxn - + - - + + R2 - + @@ -754,8 +754,8 @@ CN_Bond-S-GRP.rxn NH - - + + + @@ -831,16 +831,16 @@ CN_Bond-S-GRP.rxn - + - - + + R2 - + @@ -855,8 +855,8 @@ CN_Bond-S-GRP.rxn NH - - + + + diff --git a/api/tests/integration/tests/formats/cdx_export.py b/api/tests/integration/tests/formats/cdx_export.py index 9b67ccb072..0754e524f5 100644 --- a/api/tests/integration/tests/formats/cdx_export.py +++ b/api/tests/integration/tests/formats/cdx_export.py @@ -27,6 +27,7 @@ def find_diff(a, b): "enhanced_stereo3", "two_bn", "rgroup", + "macro/sa-mono", ] ref_path = joinPathPy("ref/", __file__) @@ -152,8 +153,8 @@ def test_file(filename, suffix=".mol"): os.path.join(root_cdxml, filename + ".cdxml") ) resb64 = rea.b64cdx() - # with open(os.path.join(ref_path, filename + ".b64cdx"), "w") as file: - # file.write(resb64) + with open(os.path.join(ref_path, filename + ".b64cdx"), "w") as file: + file.write(resb64) with open(os.path.join(ref_path, filename + ".b64cdx"), "r") as file: refb64 = file.read() print(filename + (":success" if refb64 == resb64 else ":failed")) diff --git a/api/tests/integration/tests/formats/ket_to_cml.py b/api/tests/integration/tests/formats/ket_to_cml.py index 21cf9dc531..c09d6e8007 100644 --- a/api/tests/integration/tests/formats/ket_to_cml.py +++ b/api/tests/integration/tests/formats/ket_to_cml.py @@ -23,15 +23,18 @@ def find_diff(a, b): root = joinPathPy("molecules/", __file__) ref_path = joinPathPy("ref/", __file__) -files = ["1878-ket-to-cml"] +files = ["1878-ket-to-cml", "macro/sa-mono"] files.sort() for filename in files: ket = indigo.loadMoleculeFromFile(os.path.join(root, filename + ".ket")) + cml = ket.cml() + # with open(os.path.join(ref_path, filename) + ".cml", "w") as file: + # file.write(cml) + with open(os.path.join(ref_path, filename) + ".cml", "r") as file: cml_ref = file.read() - cml = ket.cml() diff = find_diff(cml_ref, cml) if not diff: print(filename + ".cml:SUCCEED") diff --git a/api/tests/integration/tests/formats/ket_to_mol.py b/api/tests/integration/tests/formats/ket_to_mol.py index d12a4271db..275c4e1f48 100644 --- a/api/tests/integration/tests/formats/ket_to_mol.py +++ b/api/tests/integration/tests/formats/ket_to_mol.py @@ -65,6 +65,7 @@ def find_diff(a, b): "macro/peptide-rna/peptide-rna-ac", "macro/polyphosphate/polyphosphate_rna", "macro/terminators/terms_peptide", + "macro/sa-mono", ] files.sort() diff --git a/api/tests/integration/tests/formats/molecules/macro/sa-mono.mol b/api/tests/integration/tests/formats/molecules/macro/sa-mono.mol new file mode 100644 index 0000000000..5474330745 --- /dev/null +++ b/api/tests/integration/tests/formats/molecules/macro/sa-mono.mol @@ -0,0 +1,69 @@ + + -INDIGO-06262408322D + + 0 0 0 0 0 0 0 0 0 0 0 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 7 7 1 0 0 +M V30 BEGIN ATOM +M V30 1 C 14.6598 -10.3251 0.0 0 +M V30 2 C 16.3902 -10.3246 0.0 0 +M V30 3 C 15.5266 -9.82497 0.0 0 +M V30 4 C 16.3902 -11.3255 0.0 0 +M V30 5 C 14.6598 -11.33 0.0 0 +M V30 6 C 15.5288 -11.825 0.0 0 +M V30 7 A 16.775 -7.75 0.0 0 CLASS=AA SEQID=1 ATTCHORD=(2 3 Al) +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 7 1 3 7 +M V30 END BOND +M V30 BEGIN SGROUP +M V30 1 SUP 1 ATOMS=(6 3 1 5 6 4 2) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0- +M V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000- +M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000- +M V30 00) ESTATE=E SAP=(3 3 0 1) +M V30 END SGROUP +M V30 END CTAB +M V30 BEGIN TEMPLATE +M V30 TEMPLATE 1 AA/Ala/A/ NATREPLACE=AA/A +M V30 BEGIN CTAB +M V30 COUNTS 7 6 3 0 0 +M V30 BEGIN ATOM +M V30 1 N -0.980533 -0.306295 0.0 0 +M V30 2 C -0.212531 0.205733 0.0 0 CFG=1 +M V30 3 C -0.242457 1.35903 0.0 0 +M V30 4 C 0.822229 -0.306295 0.0 0 +M V30 5 O 0.846139 -1.22846 0.0 0 +M V30 6 O 1.59031 0.205733 0.0 0 +M V30 7 H -1.82323 0.0707134 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 2 3 CFG=1 +M V30 3 1 2 4 +M V30 4 2 4 5 +M V30 5 1 4 6 +M V30 6 1 1 7 +M V30 END BOND +M V30 BEGIN COLLECTION +M V30 MDLV30/STEABS ATOMS=(1 2) +M V30 END COLLECTION +M V30 BEGIN SGROUP +M V30 1 SUP 1 ATOMS=(1 7) XBONDS=(1 6) BRKXYZ=(9 0.421350 -0.188504 0.000000- +M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS=- +M V30 LGRP +M V30 2 SUP 2 ATOMS=(1 6) XBONDS=(1 5) BRKXYZ=(9 -0.384040 -0.256014 0.00000- +M V30 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLAS- +M V30 S=LGRP +M V30 3 SUP 3 ATOMS=(5 1 2 3 4 5) XBONDS=(2 6 5) BRKXYZ=(9 -0.421350 0.18850- +M V30 4 0.000000 0.384040 0.256014 0.000000 0.000000 0.000000 0.000000) LABE- +M V30 L=A CLASS=AA SAP=(3 1 7 Al) SAP=(3 4 6 Br) NATREPLACE=AA/A +M V30 END SGROUP +M V30 END CTAB +M V30 END TEMPLATE +M END diff --git a/api/tests/integration/tests/formats/ref/1878-ket-to-cml.cml b/api/tests/integration/tests/formats/ref/1878-ket-to-cml.cml index 7781814e9b..cfb1d4752e 100644 --- a/api/tests/integration/tests/formats/ref/1878-ket-to-cml.cml +++ b/api/tests/integration/tests/formats/ref/1878-ket-to-cml.cml @@ -15,4 +15,4 @@ - \ No newline at end of file + diff --git a/api/tests/integration/tests/formats/ref/963-super.cdxml b/api/tests/integration/tests/formats/ref/963-super.cdxml index 3f1f553b8b..255908d0f3 100644 --- a/api/tests/integration/tests/formats/ref/963-super.cdxml +++ b/api/tests/integration/tests/formats/ref/963-super.cdxml @@ -19,9 +19,9 @@ - + - + O @@ -42,20 +42,20 @@ - + CO2tBu - - + + S - + @@ -70,13 +70,13 @@ - + Ms - + @@ -120,8 +120,8 @@ - - + + diff --git a/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn1.b64cdx b/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn1.b64cdx index 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/Suzuki_Rxn1.b64cdx b/api/tests/integration/tests/formats/ref/Suzuki_Rxn1.b64cdx index f2b5649b35..4e31af7ef8 100644 --- a/api/tests/integration/tests/formats/ref/Suzuki_Rxn1.b64cdx +++ b/api/tests/integration/tests/formats/ref/Suzuki_Rxn1.b64cdx @@ -1 +1 @@ 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx b/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx index d423b32fa6..cd8d3bf52f 100644 --- a/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx +++ b/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx @@ -1 +1 @@ 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/macro/sa-mono.cdxml b/api/tests/integration/tests/formats/ref/macro/sa-mono.cdxml index 7dc9250a23..235fc6fef3 100644 --- a/api/tests/integration/tests/formats/ref/macro/sa-mono.cdxml +++ b/api/tests/integration/tests/formats/ref/macro/sa-mono.cdxml @@ -18,33 +18,67 @@ - - - - - - - - - - - - - - - - + + + + + OH + + + + - + OH - - - A + + + + + NH + + + + + + + + + + O + + + + + + + + + + + A - + + + + + + + + + + + + + + + + + Chiral + + diff --git a/api/tests/integration/tests/formats/ref/two_bn.b64cdx b/api/tests/integration/tests/formats/ref/two_bn.b64cdx index b542495e9b..82698330f5 100644 --- a/api/tests/integration/tests/formats/ref/two_bn.b64cdx +++ b/api/tests/integration/tests/formats/ref/two_bn.b64cdx @@ -1 +1 @@ -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 \ No newline at end of file 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\ No newline at end of file diff --git a/core/indigo-core/molecule/cml_saver.h b/core/indigo-core/molecule/cml_saver.h index 9468d7d5d9..2107c8883c 100644 --- a/core/indigo-core/molecule/cml_saver.h +++ b/core/indigo-core/molecule/cml_saver.h @@ -47,7 +47,7 @@ namespace indigo DECL_ERROR; protected: - void _saveMolecule(BaseMolecule& mol, bool query); + void _saveMolecule(BaseMolecule& bmol, bool query); void _addMoleculeElement(tinyxml2::XMLElement* elem, BaseMolecule& mol, bool query); void _addSgroupElement(tinyxml2::XMLElement* elem, BaseMolecule& mol, SGroup& sgroup); void _addRgroups(tinyxml2::XMLElement* elem, BaseMolecule& mol, bool query); diff --git a/core/indigo-core/molecule/src/cml_saver.cpp b/core/indigo-core/molecule/src/cml_saver.cpp index 4f9befc60e..8be605a015 100644 --- a/core/indigo-core/molecule/src/cml_saver.cpp +++ b/core/indigo-core/molecule/src/cml_saver.cpp @@ -48,9 +48,13 @@ void CmlSaver::saveQueryMolecule(QueryMolecule& mol) _saveMolecule(mol, true); } -void CmlSaver::_saveMolecule(BaseMolecule& mol, bool query) +void CmlSaver::_saveMolecule(BaseMolecule& bmol, bool query) { LocaleGuard locale_guard; + std::unique_ptr mol(bmol.neu()); + mol->clone_KeepIndices(bmol); + mol->transformTemplatesToSuperatoms(); + std::unique_ptr doc = std::make_unique(); _doc = doc->GetDocument(); _root = 0; @@ -65,9 +69,9 @@ void CmlSaver::_saveMolecule(BaseMolecule& mol, bool query) elem = _root; } - _addMoleculeElement(elem, mol, query); + _addMoleculeElement(elem, *mol, query); - _addRgroups(elem, mol, query); + _addRgroups(elem, *mol, query); XMLPrinter printer; _doc->Accept(&printer); From 172187021cb0d0064983d2a36bd1645b974afe47 Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 10:07:10 +0200 Subject: [PATCH 07/20] fragment fix --- .../ref/formats/chemaxon_cml.py.out | 63 +++++------------ .../integration/ref/formats/ket_to_cml.py.out | 3 +- .../integration/ref/formats/ket_to_mol.py.out | 1 + .../integration/ref/formats/mol_to_cml.py.out | 8 +-- .../formats/ref/BuchwaldHartwig_Rxn1.b64cdx | 2 +- .../formats/ref/BuchwaldHartwig_Rxn2.b64cdx | 2 +- .../tests/formats/ref/Suzuki_Rxn1.b64cdx | 2 +- .../tests/formats/ref/Suzuki_Rxn2.b64cdx | 2 +- .../tests/formats/ref/macro/sa-mono.b64cdx | 1 + .../tests/formats/ref/macro/sa-mono.cml | 63 +++++++++++++++++ .../tests/formats/ref/macro/sa-mono.mol | 69 +++++++++++++++++++ 11 files changed, 160 insertions(+), 56 deletions(-) create mode 100644 api/tests/integration/tests/formats/ref/macro/sa-mono.b64cdx create mode 100644 api/tests/integration/tests/formats/ref/macro/sa-mono.cml create mode 100644 api/tests/integration/tests/formats/ref/macro/sa-mono.mol diff --git a/api/tests/integration/ref/formats/chemaxon_cml.py.out b/api/tests/integration/ref/formats/chemaxon_cml.py.out index aaeb4d199b..c3145ad42c 100644 --- a/api/tests/integration/ref/formats/chemaxon_cml.py.out +++ b/api/tests/integration/ref/formats/chemaxon_cml.py.out @@ -280,14 +280,7 @@ M END - - - - - - - - + @@ -633,11 +626,8 @@ M END - - - - - + + @@ -1083,10 +1073,7 @@ M END - - - - + @@ -1388,7 +1375,7 @@ M END - + @@ -1485,7 +1472,7 @@ M END - + @@ -1554,9 +1541,7 @@ M END W - - - + @@ -1604,9 +1589,7 @@ M END - - - + @@ -1653,8 +1636,8 @@ M END - - + + @@ -2389,11 +2372,7 @@ M END W - - - - - + @@ -2471,7 +2450,7 @@ M END - 1 + 1 @@ -2527,7 +2506,7 @@ M END - + @@ -2603,7 +2582,7 @@ M END - 1 + 1 @@ -2659,7 +2638,7 @@ M END - + @@ -3621,17 +3600,7 @@ M END - - - - - - - - - - - + diff --git a/api/tests/integration/ref/formats/ket_to_cml.py.out b/api/tests/integration/ref/formats/ket_to_cml.py.out index 085fba1af4..3ca0591a8a 100644 --- a/api/tests/integration/ref/formats/ket_to_cml.py.out +++ b/api/tests/integration/ref/formats/ket_to_cml.py.out @@ -1,2 +1,3 @@ *** KET to CML *** -1878-ket-to-cml.cml:SUCCEED \ No newline at end of file +1878-ket-to-cml.cml:SUCCEED +macro/sa-mono.cml:SUCCEED diff --git a/api/tests/integration/ref/formats/ket_to_mol.py.out b/api/tests/integration/ref/formats/ket_to_mol.py.out index 2ed29f4e14..0b4324112d 100644 --- a/api/tests/integration/ref/formats/ket_to_mol.py.out +++ b/api/tests/integration/ref/formats/ket_to_mol.py.out @@ -29,6 +29,7 @@ macro/modified/mod_rna_peptide.ket:SUCCEED macro/peptide-rna/peptide-rna.ket:SUCCEED macro/peptide-rna/peptide-rna-ac.ket:SUCCEED macro/polyphosphate/polyphosphate_rna.ket:SUCCEED +macro/sa-mono.ket:SUCCEED macro/terminators/terms_peptide.ket:SUCCEED mon_long_id.ket:SUCCEED pepchem.ket:SUCCEED diff --git a/api/tests/integration/ref/formats/mol_to_cml.py.out b/api/tests/integration/ref/formats/mol_to_cml.py.out index 6653bc4fec..bae275fcf1 100644 --- a/api/tests/integration/ref/formats/mol_to_cml.py.out +++ b/api/tests/integration/ref/formats/mol_to_cml.py.out @@ -248,7 +248,7 @@ - + @@ -256,7 +256,7 @@ - + @@ -264,7 +264,7 @@ - + @@ -272,7 +272,7 @@ - + diff --git a/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn1.b64cdx b/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn1.b64cdx index 1b6a051b01..f1a8783c27 100644 --- a/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn1.b64cdx +++ b/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn1.b64cdx @@ -1 +1 @@ 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn2.b64cdx b/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn2.b64cdx index f9bd15019a..6a96227930 100644 --- a/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn2.b64cdx +++ b/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn2.b64cdx @@ -1 +1 @@ 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/Suzuki_Rxn1.b64cdx b/api/tests/integration/tests/formats/ref/Suzuki_Rxn1.b64cdx index 4e31af7ef8..1c231b0a52 100644 --- a/api/tests/integration/tests/formats/ref/Suzuki_Rxn1.b64cdx +++ b/api/tests/integration/tests/formats/ref/Suzuki_Rxn1.b64cdx @@ -1 +1 @@ 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx b/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx index cd8d3bf52f..994bba4ef9 100644 --- a/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx +++ b/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx @@ -1 +1 @@ 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b/api/tests/integration/tests/formats/ref/macro/sa-mono.cml @@ -0,0 +1,63 @@ + + + + + + + + + + + + + 1 + + + + + + + + + C + + + + C + + + + C + + + + + W + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/api/tests/integration/tests/formats/ref/macro/sa-mono.mol b/api/tests/integration/tests/formats/ref/macro/sa-mono.mol new file mode 100644 index 0000000000..e1ee9e88a0 --- /dev/null +++ b/api/tests/integration/tests/formats/ref/macro/sa-mono.mol @@ -0,0 +1,69 @@ + + -INDIGO-01000000002D + + 0 0 0 0 0 0 0 0 0 0 0 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 7 7 1 0 0 +M V30 BEGIN ATOM +M V30 1 C 14.6598 -10.3251 0.0 0 +M V30 2 C 16.3902 -10.3246 0.0 0 +M V30 3 C 15.5266 -9.82497 0.0 0 +M V30 4 C 16.3902 -11.3255 0.0 0 +M V30 5 C 14.6598 -11.33 0.0 0 +M V30 6 C 15.5288 -11.825 0.0 0 +M V30 7 A 16.775 -7.75 0.0 0 CLASS=AA SEQID=1 ATTCHORD=(2 3 Al) +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 7 1 3 7 +M V30 END BOND +M V30 BEGIN SGROUP +M V30 1 SUP 1 ATOMS=(6 3 1 5 6 4 2) BRKXYZ=(9 0.000000 0.000000 0.000000 0.0- +M V30 00000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.000000- +M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000- +M V30 00) ESTATE=E SAP=(3 3 0 1) +M V30 END SGROUP +M V30 END CTAB +M V30 BEGIN TEMPLATE +M V30 TEMPLATE 1 AA/Ala/A/ NATREPLACE=AA/A +M V30 BEGIN CTAB +M V30 COUNTS 7 6 3 0 0 +M V30 BEGIN ATOM +M V30 1 N -0.980533 -0.306295 0.0 0 +M V30 2 C -0.212531 0.205733 0.0 0 CFG=1 +M V30 3 C -0.242457 1.35903 0.0 0 +M V30 4 C 0.822229 -0.306295 0.0 0 +M V30 5 O 0.846139 -1.22846 0.0 0 +M V30 6 O 1.59031 0.205733 0.0 0 +M V30 7 H -1.82323 0.0707134 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 2 3 CFG=1 +M V30 3 1 2 4 +M V30 4 2 4 5 +M V30 5 1 4 6 +M V30 6 1 1 7 +M V30 END BOND +M V30 BEGIN COLLECTION +M V30 MDLV30/STEABS ATOMS=(1 2) +M V30 END COLLECTION +M V30 BEGIN SGROUP +M V30 1 SUP 1 ATOMS=(1 7) XBONDS=(1 6) BRKXYZ=(9 0.421350 -0.188504 0.000000- +M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=H CLASS=- +M V30 LGRP +M V30 2 SUP 2 ATOMS=(1 6) XBONDS=(1 5) BRKXYZ=(9 -0.384040 -0.256014 0.00000- +M V30 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) LABEL=OH CLAS- +M V30 S=LGRP +M V30 3 SUP 3 ATOMS=(5 1 2 3 4 5) XBONDS=(2 6 5) BRKXYZ=(9 -0.421350 0.18850- +M V30 4 0.000000 0.384040 0.256014 0.000000 0.000000 0.000000 0.000000) LABE- +M V30 L=A CLASS=AA SAP=(3 1 7 Al) SAP=(3 4 6 Br) NATREPLACE=AA/A +M V30 END SGROUP +M V30 END CTAB +M V30 END TEMPLATE +M END From 19893c517bc694615844e277f1f970000ff7d132 Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 10:18:33 +0200 Subject: [PATCH 08/20] fragment fix --- core/indigo-core/molecule/ket_commons.h | 1 + 1 file changed, 1 insertion(+) diff --git a/core/indigo-core/molecule/ket_commons.h b/core/indigo-core/molecule/ket_commons.h index 8f24366e9c..60bae9c7ca 100644 --- a/core/indigo-core/molecule/ket_commons.h +++ b/core/indigo-core/molecule/ket_commons.h @@ -341,6 +341,7 @@ namespace indigo struct commutative_pair_int_hash { pair_int_hash pih; + public: size_t operator()(const std::pair& p) const { From a36384caa1f692f19c873baf7c386b3b58c11a4b Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 10:26:34 +0200 Subject: [PATCH 09/20] fragment fix --- core/indigo-core/molecule/src/base_molecule.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/core/indigo-core/molecule/src/base_molecule.cpp b/core/indigo-core/molecule/src/base_molecule.cpp index 8c880bb45a..69a50b1f47 100644 --- a/core/indigo-core/molecule/src/base_molecule.cpp +++ b/core/indigo-core/molecule/src/base_molecule.cpp @@ -3016,7 +3016,7 @@ int BaseMolecule::_transformTGroupToSGroup(int idx, int t_idx) sgs.push(j); else base_sgs.push(j); - } + } } if (base_sgs.size() == 0) From 9df11973dc76af5e0820cd842d4626b72190d517 Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 11:53:12 +0200 Subject: [PATCH 10/20] fragment fix --- core/indigo-core/molecule/src/molecule_cdxml_saver.cpp | 4 ++-- core/indigo-core/molecule/src/smiles_saver.cpp | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp index 4a40ba2319..279b2bc400 100644 --- a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp +++ b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp @@ -1007,7 +1007,7 @@ void MoleculeCdxmlSaver::addNodesToFragment(BaseMolecule& mol, XMLElement* fragm void MoleculeCdxmlSaver::addFragmentNodes(BaseMolecule& mol, tinyxml2::XMLElement* fragment, const Vec2f& offset, Vec2f& min_coord, Vec2f& max_coord) { // iterate over superatoms - std::unordered_map, int, pair_int_hash> outer_bond_ids; + std::unordered_map, int, pair_int_hash> outer_bond_ids; for (auto& kvp : _superatoms) { @@ -1056,7 +1056,7 @@ void MoleculeCdxmlSaver::addFragmentNodes(BaseMolecule& mol, tinyxml2::XMLElemen outer_bond_ids.emplace(out_bond, _id); } else - bond_ordering.push_back( outer_bond_it->second ); + bond_ordering.push_back(outer_bond_it->second); } } } diff --git a/core/indigo-core/molecule/src/smiles_saver.cpp b/core/indigo-core/molecule/src/smiles_saver.cpp index 9f913b35b8..8efb8621f8 100644 --- a/core/indigo-core/molecule/src/smiles_saver.cpp +++ b/core/indigo-core/molecule/src/smiles_saver.cpp @@ -125,7 +125,7 @@ void SmilesSaver::_saveMolecule() _hcount[i] = 0; if (_mol != 0) { - if (!_mol->isPseudoAtom(i) && !_mol->isRSite(i)) + if (!_mol->isPseudoAtom(i) && !_mol->isTemplateAtom(i) && !_mol->isRSite(i)) _hcount[i] = _mol->getImplicitH_NoThrow(i, -1); } else @@ -755,7 +755,7 @@ void SmilesSaver::_writeAtom(int idx, bool /*aromatic*/, bool lowercase, int chi if (charge == CHARGE_UNKNOWN) charge = 0; - if (_bmol->isPseudoAtom(idx)) // pseudo-atom + if (_bmol->isPseudoAtom(idx) || _bmol->isTemplateAtom(idx)) // pseudo-atom { if ((chirality == 0) && (charge == 0)) _output.printf("*"); From d545dc1eb0f246c299e5506acefe708042497680 Mon Sep 17 00:00:00 2001 From: Roman Porozhnetov Date: Wed, 26 Jun 2024 12:07:52 +0200 Subject: [PATCH 11/20] py fix --- api/tests/integration/tests/formats/cdx_export.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/api/tests/integration/tests/formats/cdx_export.py b/api/tests/integration/tests/formats/cdx_export.py index 0754e524f5..b68e200e3f 100644 --- a/api/tests/integration/tests/formats/cdx_export.py +++ b/api/tests/integration/tests/formats/cdx_export.py @@ -154,7 +154,7 @@ def test_file(filename, suffix=".mol"): ) resb64 = rea.b64cdx() with open(os.path.join(ref_path, filename + ".b64cdx"), "w") as file: - file.write(resb64) + file.write(resb64) with open(os.path.join(ref_path, filename + ".b64cdx"), "r") as file: refb64 = file.read() print(filename + (":success" if refb64 == resb64 else ":failed")) From 301c342811c9d74dd8cc5e818dce9de855d9742f Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 13:39:51 +0200 Subject: [PATCH 12/20] fragment fix --- core/indigo-core/molecule/src/cml_saver.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/core/indigo-core/molecule/src/cml_saver.cpp b/core/indigo-core/molecule/src/cml_saver.cpp index 8be605a015..0bbc6f8e0b 100644 --- a/core/indigo-core/molecule/src/cml_saver.cpp +++ b/core/indigo-core/molecule/src/cml_saver.cpp @@ -53,7 +53,7 @@ void CmlSaver::_saveMolecule(BaseMolecule& bmol, bool query) LocaleGuard locale_guard; std::unique_ptr mol(bmol.neu()); mol->clone_KeepIndices(bmol); - mol->transformTemplatesToSuperatoms(); + // mol->transformTemplatesToSuperatoms(); std::unique_ptr doc = std::make_unique(); _doc = doc->GetDocument(); @@ -121,6 +121,8 @@ void CmlSaver::_addMoleculeElement(XMLElement* elem, BaseMolecule& mol, bool que atom_str = "R"; else if (_mol->isPseudoAtom(i)) atom_str = _mol->getPseudoAtom(i); + else if (_mol->isTemplateAtom(i)) + atom_str = _mol->getTemplateAtom(i); else if (atom_number > 0) atom_str = Element::toString(atom_number); else if (qmol != 0) From 6678eaca7d591ecd9432326d5f6246e0f44168ca Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 15:27:17 +0200 Subject: [PATCH 13/20] fragment fix --- core/indigo-core/molecule/src/cml_saver.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/core/indigo-core/molecule/src/cml_saver.cpp b/core/indigo-core/molecule/src/cml_saver.cpp index 0bbc6f8e0b..4b05ff83e7 100644 --- a/core/indigo-core/molecule/src/cml_saver.cpp +++ b/core/indigo-core/molecule/src/cml_saver.cpp @@ -53,7 +53,7 @@ void CmlSaver::_saveMolecule(BaseMolecule& bmol, bool query) LocaleGuard locale_guard; std::unique_ptr mol(bmol.neu()); mol->clone_KeepIndices(bmol); - // mol->transformTemplatesToSuperatoms(); + mol->transformTemplatesToSuperatoms(); std::unique_ptr doc = std::make_unique(); _doc = doc->GetDocument(); @@ -69,9 +69,9 @@ void CmlSaver::_saveMolecule(BaseMolecule& bmol, bool query) elem = _root; } - _addMoleculeElement(elem, *mol, query); + _addMoleculeElement(elem, bmol, query); - _addRgroups(elem, *mol, query); + _addRgroups(elem, bmol, query); XMLPrinter printer; _doc->Accept(&printer); @@ -121,8 +121,8 @@ void CmlSaver::_addMoleculeElement(XMLElement* elem, BaseMolecule& mol, bool que atom_str = "R"; else if (_mol->isPseudoAtom(i)) atom_str = _mol->getPseudoAtom(i); - else if (_mol->isTemplateAtom(i)) - atom_str = _mol->getTemplateAtom(i); + // else if (_mol->isTemplateAtom(i)) + // atom_str = _mol->getTemplateAtom(i); else if (atom_number > 0) atom_str = Element::toString(atom_number); else if (qmol != 0) From a75e71c0c9e081db2c22501ef0bb3886a6b54692 Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 16:17:52 +0200 Subject: [PATCH 14/20] fragment fix --- core/indigo-core/molecule/src/cml_saver.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/core/indigo-core/molecule/src/cml_saver.cpp b/core/indigo-core/molecule/src/cml_saver.cpp index 4b05ff83e7..68851389a0 100644 --- a/core/indigo-core/molecule/src/cml_saver.cpp +++ b/core/indigo-core/molecule/src/cml_saver.cpp @@ -53,7 +53,7 @@ void CmlSaver::_saveMolecule(BaseMolecule& bmol, bool query) LocaleGuard locale_guard; std::unique_ptr mol(bmol.neu()); mol->clone_KeepIndices(bmol); - mol->transformTemplatesToSuperatoms(); + // mol->transformTemplatesToSuperatoms(); std::unique_ptr doc = std::make_unique(); _doc = doc->GetDocument(); @@ -69,9 +69,9 @@ void CmlSaver::_saveMolecule(BaseMolecule& bmol, bool query) elem = _root; } - _addMoleculeElement(elem, bmol, query); + _addMoleculeElement(elem, *mol, query); - _addRgroups(elem, bmol, query); + _addRgroups(elem, *mol, query); XMLPrinter printer; _doc->Accept(&printer); From f608e8d852c4b92c3e504ba401b19fff6f543f2f Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 16:23:50 +0200 Subject: [PATCH 15/20] smiles fix --- api/tests/integration/ref/formats/mol_to_smiles.py.out | 1 + api/tests/integration/tests/formats/mol_to_smiles.py | 6 ++++++ 2 files changed, 7 insertions(+) diff --git a/api/tests/integration/ref/formats/mol_to_smiles.py.out b/api/tests/integration/ref/formats/mol_to_smiles.py.out index 1bdefd0c40..7614e6ffe1 100644 --- a/api/tests/integration/ref/formats/mol_to_smiles.py.out +++ b/api/tests/integration/ref/formats/mol_to_smiles.py.out @@ -1,3 +1,4 @@ C1%82(C%83O%84%85)OC%86(C(O%87%88%89)C(O%90%91)C%921O%93%94%95)O%96%97%98.[*:1]%96.[*:2]%93.[*:3]%84.[*:4]%90.[*:5]%87.[*:6]%94%85.[*:7]%95%97.[*:8]%83.[*:9]%91%88.[*:10]%89%98.[*:11]%86.[*:12]%92.[*:13]%82 |$;;;;;;;;;;;;_R1;_R2;_R3;_R4;_R5;_R6;_R7;_R8;_R9;_R10;_R11;_R12;_R13$| [O-][N+](C1=NN=NN1CC1N=NNN=1)=O C1C(O)=C(C2C=CC(C)=CC=2N)C(C)=CC=1 |o1:3,r,wU:3.12,(25.51,-10.61,;25.51,-12.12,;24.22,-12.87,;26.82,-12.86,;26.82,-14.36,;25.51,-15.12,;25.52,-16.62,;26.82,-17.36,;26.82,-18.86,;28.12,-16.61,;28.12,-15.11,;29.18,-14.05,;28.11,-12.11,;29.41,-12.86,;28.11,-10.61,;26.82,-9.86,)| +C1C=CC=CC=1* diff --git a/api/tests/integration/tests/formats/mol_to_smiles.py b/api/tests/integration/tests/formats/mol_to_smiles.py index d502327f93..e0c9bf9e77 100644 --- a/api/tests/integration/tests/formats/mol_to_smiles.py +++ b/api/tests/integration/tests/formats/mol_to_smiles.py @@ -26,3 +26,9 @@ joinPathPy("molecules/atropisomer.mol", __file__) ).smiles() ) + +print( + indigo.loadMoleculeFromFile( + joinPathPy("molecules/macro/sa-mono.mol", __file__) + ).smiles() +) \ No newline at end of file From f2c5492d28b6e17902644081433b805835ee316b Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 16:58:08 +0200 Subject: [PATCH 16/20] cml fix --- .../molecule/src/base_molecule.cpp | 45 ++++++++++--------- core/indigo-core/molecule/src/cml_saver.cpp | 4 +- 2 files changed, 26 insertions(+), 23 deletions(-) diff --git a/core/indigo-core/molecule/src/base_molecule.cpp b/core/indigo-core/molecule/src/base_molecule.cpp index 69a50b1f47..c4617c2ee7 100644 --- a/core/indigo-core/molecule/src/base_molecule.cpp +++ b/core/indigo-core/molecule/src/base_molecule.cpp @@ -4657,35 +4657,38 @@ void BaseMolecule::getTemplatesMap(std::unordered_map, std::reference_wrapper, pair_hash> templates; - bool modified = false; - getTemplatesMap(templates); - for (auto atom_idx = vertexBegin(); atom_idx < vertexEnd(); atom_idx = vertexNext(atom_idx)) + if (tgroups.getTGroupCount()) { - if (isTemplateAtom(atom_idx)) + std::unordered_map, std::reference_wrapper, pair_hash> templates; + bool modified = false; + getTemplatesMap(templates); + for (auto atom_idx = vertexBegin(); atom_idx < vertexEnd(); atom_idx = vertexNext(atom_idx)) { - auto tg_idx = getTemplateAtomTemplateIndex(atom_idx); - if (tg_idx < 0) + if (isTemplateAtom(atom_idx)) { - std::string alias = getTemplateAtomClass(atom_idx); - std::string mon_class = getTemplateAtom(atom_idx); - auto tg_ref = findTemplateInMap(alias, mon_class, templates); - if (tg_ref.has_value()) + auto tg_idx = getTemplateAtomTemplateIndex(atom_idx); + if (tg_idx < 0) { - auto& tg = tg_ref.value().get(); - tg_idx = tg.tgroup_id; + std::string alias = getTemplateAtomClass(atom_idx); + std::string mon_class = getTemplateAtom(atom_idx); + auto tg_ref = findTemplateInMap(alias, mon_class, templates); + if (tg_ref.has_value()) + { + auto& tg = tg_ref.value().get(); + tg_idx = tg.tgroup_id; + } + } + if (tg_idx != -1) + { + _transformTGroupToSGroup(atom_idx, tg_idx); + modified = true; } - } - if (tg_idx != -1) - { - _transformTGroupToSGroup(atom_idx, tg_idx); - modified = true; } } + tgroups.clear(); + template_attachment_points.clear(); + template_attachment_indexes.clear(); } - tgroups.clear(); - template_attachment_points.clear(); - template_attachment_indexes.clear(); } std::string BaseMolecule::getAtomDescription(int idx) diff --git a/core/indigo-core/molecule/src/cml_saver.cpp b/core/indigo-core/molecule/src/cml_saver.cpp index 68851389a0..89175adcd7 100644 --- a/core/indigo-core/molecule/src/cml_saver.cpp +++ b/core/indigo-core/molecule/src/cml_saver.cpp @@ -52,8 +52,8 @@ void CmlSaver::_saveMolecule(BaseMolecule& bmol, bool query) { LocaleGuard locale_guard; std::unique_ptr mol(bmol.neu()); - mol->clone_KeepIndices(bmol); - // mol->transformTemplatesToSuperatoms(); + mol->clone(bmol); + mol->transformTemplatesToSuperatoms(); std::unique_ptr doc = std::make_unique(); _doc = doc->GetDocument(); From d8fa56e0a683b77a3fca7cde703bf5740a7cd364 Mon Sep 17 00:00:00 2001 From: Roman Porozhnetov Date: Wed, 26 Jun 2024 17:08:21 +0200 Subject: [PATCH 17/20] py fix --- api/tests/integration/tests/formats/mol_to_smiles.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/api/tests/integration/tests/formats/mol_to_smiles.py b/api/tests/integration/tests/formats/mol_to_smiles.py index e0c9bf9e77..705ce22111 100644 --- a/api/tests/integration/tests/formats/mol_to_smiles.py +++ b/api/tests/integration/tests/formats/mol_to_smiles.py @@ -31,4 +31,4 @@ indigo.loadMoleculeFromFile( joinPathPy("molecules/macro/sa-mono.mol", __file__) ).smiles() -) \ No newline at end of file +) From 8656f3039898964421a0f344d26a5a9d4b85e7d0 Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 17:35:10 +0200 Subject: [PATCH 18/20] cml fix --- core/indigo-core/molecule/src/cml_saver.cpp | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/core/indigo-core/molecule/src/cml_saver.cpp b/core/indigo-core/molecule/src/cml_saver.cpp index 89175adcd7..93452a7a66 100644 --- a/core/indigo-core/molecule/src/cml_saver.cpp +++ b/core/indigo-core/molecule/src/cml_saver.cpp @@ -51,9 +51,14 @@ void CmlSaver::saveQueryMolecule(QueryMolecule& mol) void CmlSaver::_saveMolecule(BaseMolecule& bmol, bool query) { LocaleGuard locale_guard; - std::unique_ptr mol(bmol.neu()); - mol->clone(bmol); - mol->transformTemplatesToSuperatoms(); + auto* pmol = &bmol; + std::unique_ptr mol; + if (bmol.tgroups.getTGroupCount()) + { + mol.reset(bmol.neu()); + mol->transformTemplatesToSuperatoms(); + pmol = mol.get(); + } std::unique_ptr doc = std::make_unique(); _doc = doc->GetDocument(); @@ -69,9 +74,9 @@ void CmlSaver::_saveMolecule(BaseMolecule& bmol, bool query) elem = _root; } - _addMoleculeElement(elem, *mol, query); + _addMoleculeElement(elem, *pmol, query); - _addRgroups(elem, *mol, query); + _addRgroups(elem, *pmol, query); XMLPrinter printer; _doc->Accept(&printer); From b689fa5ed8302d30cbf40d8fee0c1c1d69f6a6e8 Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 17:43:00 +0200 Subject: [PATCH 19/20] cml fix --- .../ref/formats/chemaxon_cml.py.out | 63 ++++++++++++++----- .../integration/ref/formats/mol_to_cml.py.out | 8 +-- core/indigo-core/molecule/src/cml_saver.cpp | 1 + 3 files changed, 52 insertions(+), 20 deletions(-) diff --git a/api/tests/integration/ref/formats/chemaxon_cml.py.out b/api/tests/integration/ref/formats/chemaxon_cml.py.out index c3145ad42c..aaeb4d199b 100644 --- a/api/tests/integration/ref/formats/chemaxon_cml.py.out +++ b/api/tests/integration/ref/formats/chemaxon_cml.py.out @@ -280,7 +280,14 @@ M END - + + + + + + + + @@ -626,8 +633,11 @@ M END - - + + + + + @@ -1073,7 +1083,10 @@ M END - + + + + @@ -1375,7 +1388,7 @@ M END - + @@ -1472,7 +1485,7 @@ M END - + @@ -1541,7 +1554,9 @@ M END W - + + + @@ -1589,7 +1604,9 @@ M END - + + + @@ -1636,8 +1653,8 @@ M END - - + + @@ -2372,7 +2389,11 @@ M END W - + + + + + @@ -2450,7 +2471,7 @@ M END - 1 + 1 @@ -2506,7 +2527,7 @@ M END - + @@ -2582,7 +2603,7 @@ M END - 1 + 1 @@ -2638,7 +2659,7 @@ M END - + @@ -3600,7 +3621,17 @@ M END - + + + + + + + + + + + diff --git a/api/tests/integration/ref/formats/mol_to_cml.py.out b/api/tests/integration/ref/formats/mol_to_cml.py.out index bae275fcf1..6653bc4fec 100644 --- a/api/tests/integration/ref/formats/mol_to_cml.py.out +++ b/api/tests/integration/ref/formats/mol_to_cml.py.out @@ -248,7 +248,7 @@ - + @@ -256,7 +256,7 @@ - + @@ -264,7 +264,7 @@ - + @@ -272,7 +272,7 @@ - + diff --git a/core/indigo-core/molecule/src/cml_saver.cpp b/core/indigo-core/molecule/src/cml_saver.cpp index 93452a7a66..5f852a39ea 100644 --- a/core/indigo-core/molecule/src/cml_saver.cpp +++ b/core/indigo-core/molecule/src/cml_saver.cpp @@ -56,6 +56,7 @@ void CmlSaver::_saveMolecule(BaseMolecule& bmol, bool query) if (bmol.tgroups.getTGroupCount()) { mol.reset(bmol.neu()); + mol->clone(bmol); mol->transformTemplatesToSuperatoms(); pmol = mol.get(); } From bb08360034741125d7a785d70f29b6a5f8ca44ae Mon Sep 17 00:00:00 2001 From: even1024 Date: Wed, 26 Jun 2024 18:04:56 +0200 Subject: [PATCH 20/20] cml fix --- api/tests/integration/tests/formats/cdx_export.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/api/tests/integration/tests/formats/cdx_export.py b/api/tests/integration/tests/formats/cdx_export.py index b68e200e3f..ab47712bf9 100644 --- a/api/tests/integration/tests/formats/cdx_export.py +++ b/api/tests/integration/tests/formats/cdx_export.py @@ -153,8 +153,8 @@ def test_file(filename, suffix=".mol"): os.path.join(root_cdxml, filename + ".cdxml") ) resb64 = rea.b64cdx() - with open(os.path.join(ref_path, filename + ".b64cdx"), "w") as file: - file.write(resb64) + # with open(os.path.join(ref_path, filename + ".b64cdx"), "w") as file: + # file.write(resb64) with open(os.path.join(ref_path, filename + ".b64cdx"), "r") as file: refb64 = file.read() print(filename + (":success" if refb64 == resb64 else ":failed"))