From 52931526c181f2f1473f741903360add56d528a1 Mon Sep 17 00:00:00 2001 From: jebus Date: Fri, 29 Aug 2025 09:14:24 +1200 Subject: [PATCH] If Molecule contains a ~ load it as SMARTS (#71) Co-authored-by: Tim Lorsbach Reviewed-on: https://git.envipath.com/enviPath/enviPy/pulls/71 --- utilities/chem.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/utilities/chem.py b/utilities/chem.py index 6b3f7cea..fae01903 100644 --- a/utilities/chem.py +++ b/utilities/chem.py @@ -682,7 +682,10 @@ class IndigoUtils(object): i.setOption("render-image-size", width, height) i.setOption("render-bond-line-width", 2.0) - mol = i.loadMolecule(mol_data) + if '~' in mol_data: + mol = i.loadSmarts(mol_data) + else: + mol = i.loadMolecule(mol_data) if len(functional_groups.keys()) > 0: IndigoUtils._colorize(i, mol, functional_groups, False)