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If Molecule contains a ~ load it as SMARTS (#71)

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Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#71
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jebus
2025-08-29 09:14:24 +12:00
parent dd7b28046c
commit 52931526c1
1 changed files with 4 additions and 1 deletions
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3
utilities/chem.py
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@ -682,6 +682,9 @@ class IndigoUtils(object):
i.setOption("render-image-size", width, height) i.setOption("render-image-size", width, height)
i.setOption("render-bond-line-width", 2.0) i.setOption("render-bond-line-width", 2.0)
if '~' in mol_data:
mol = i.loadSmarts(mol_data)
else:
mol = i.loadMolecule(mol_data) mol = i.loadMolecule(mol_data)
if len(functional_groups.keys()) > 0: if len(functional_groups.keys()) > 0: