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#1538 Add/Remove explicit hydrogens feature doesn't work if atom with problem valence present on canvas (crash happens) #1615

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merged 3 commits into from
Jan 26, 2024
Merged

#1538 Add/Remove explicit hydrogens feature doesn't work if atom with problem valence present on canvas (crash happens) #1615

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e22a56b
#1538 Add/Remove explicit hydrogens feature doesn't work if atom wit…
AliaksandrDziarkach Jan 25, 2024
58f248e
Fix UT
AliaksandrDziarkach Jan 25, 2024
0f9cc3d
Fix UT
AliaksandrDziarkach Jan 25, 2024
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2 changes: 1 addition & 1 deletion api/c/indigo/src/indigo_misc.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -458,7 +458,7 @@ CEXPORT int indigoUnfoldHydrogens(int item)
if (IndigoBaseMolecule::is(obj))
{
BaseMolecule& bmol = obj.getBaseMolecule();
bmol.unfoldHydrogens(&markers, -1);
bmol.unfoldHydrogens(&markers, -1, true);
if (markers.count(1) > 0) // If some hydrogens found - layout it
{
// Layout hydrogens
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2 changes: 1 addition & 1 deletion api/tests/integration/ref/basic/basic.py.out
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Expand Up @@ -28,7 +28,7 @@ False
****** Bad valence, smiles and unfold ********
C/C=C(/N(=O)O)\N(=O)O
CC=C(N(O)=O)N(O)=O
element: bad valence on N having 4 drawn bonds, charge 0, and 0 radical electrons
CC=C(N(O)=O)N(O)=O
****** Serialize and atom changing ********
CC[C@H](/C=C\C)N
C/C=C\[C@H](N)CC
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6 changes: 6 additions & 0 deletions api/tests/integration/ref/basic/unfold_molecules.py.out
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Expand Up @@ -22,3 +22,9 @@ testing filename:
issue_1589.ket
Unfolded KET equal to expected
Folded KET equal to original

******* Test unfold bad valence *******
testing filename:
issue_1538.ket
Unfolded KET equal to expected
Folded KET equal to original
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