From 5a23b11c4f477e71e628906cfa2acd3e1d192aaa Mon Sep 17 00:00:00 2001 From: "Frolov, Andrey" Date: Fri, 4 Feb 2022 16:00:57 +0100 Subject: [PATCH] Support smiles without names 2 --- rdkit_pI/rdkit_pI.py | 1 + 1 file changed, 1 insertion(+) diff --git a/rdkit_pI/rdkit_pI.py b/rdkit_pI/rdkit_pI.py index 0d3ef6b..1e5b204 100644 --- a/rdkit_pI/rdkit_pI.py +++ b/rdkit_pI/rdkit_pI.py @@ -479,6 +479,7 @@ def read_structure_file(inputFile): for mol in suppl: mol_unique_ID += 1 # unique index, mol title, fasta + if not mol.HasProp('_Name'): mol.SetProp('_Name','tmpname'+str(mol_unique_ID)) mol_supply_json[mol_unique_ID] = {'mol_name':mol.GetProp('_Name'), 'mol_obj':mol, 'fasta':''} return mol_supply_json