added SDF to metadata

xchem · Oct 30, 2024 · 1f9b768 · 1f9b768
1 parent d0b51f1
commit 1f9b768
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diff --git a/src/xchemalign/aligner.py b/src/xchemalign/aligner.py
@@ -846,6 +846,9 @@ def _extract_components(self, crystals, aligner_meta):
                                                 v5[Constants.META_LIGAND_MOL] = (
                                                     str(pdbxtal.ligand_base_file.relative_to(self.base_dir)) + '.mol'
                                                 )
+                                                v5[Constants.META_LIGAND_SDF] = (
+                                                    str(pdbxtal.ligand_base_file.relative_to(self.base_dir)) + '.sdf'
+                                                )
                                                 v5[Constants.META_LIGAND_PDB] = (
                                                     str(pdbxtal.ligand_base_file.relative_to(self.base_dir)) + '.pdb'
                                                 )

diff --git a/src/xchemalign/utils.py b/src/xchemalign/utils.py
@@ -132,6 +132,7 @@ class Constants:
     META_PDB_APO_SOLV = "pdb_apo_solv"
     META_PDB_APO_DESOLV = "pdb_apo_desolv"
     META_LIGAND_MOL = "ligand_mol"
+    META_LIGAND_SDF = "ligand_sdf"
     META_LIGAND_PDB = "ligand_pdb"
     META_LIGAND_NAME = "ligand_name"
     META_LIGAND_SMILES_STRING = "ligand_smiles_string"