skip nones

Ninjani · Ninjani · commit c38b662dcc9b · 2025-04-08T17:37:11.000+02:00
diff --git a/src/plinder/data/utils/annotations/save_utils.py b/src/plinder/data/utils/annotations/save_utils.py
@@ -35,6 +35,8 @@ def save_ligands(
         rdkit_mol = ligand_ost_ent_to_rdkit_mol(
             ligand_ost, smiles, num_unresolved_heavy_atoms or 0
         )
+        if rdkit_mol is None:
+            continue
         rdkit_mol.SetProp("_Name", chain)
         with Chem.SDWriter(str(Path(output_folder) / f"{chain}.sdf")) as w:
             w.write(rdkit_mol)

Original file line number	Diff line number	Diff line change
`@@ -35,6 +35,8 @@ def save_ligands(`
`35`	`35`	`rdkit_mol = ligand_ost_ent_to_rdkit_mol(`
`36`	`36`	`ligand_ost, smiles, num_unresolved_heavy_atoms or 0`
`37`	`37`	`)`
	`38`	`+ if rdkit_mol is None:`
	`39`	`+ continue`
`38`	`40`	`rdkit_mol.SetProp("_Name", chain)`
`39`	`41`	`with Chem.SDWriter(str(Path(output_folder) / f"{chain}.sdf")) as w:`
`40`	`42`	`w.write(rdkit_mol)`