Re: [Rdkit-discuss] Substructure search racemic compounds only

Hi Lauren, SMARTS doesn't have a direct way of saying an atom is non-racemic, but you can express that idea using recursive SMARTS. For example, In [46]: racemic = Chem.MolFromSmiles('c12c1cncc2NC(=O)C(CCO2)c1cc(Cl)ccc12') In [47]: chiral1 = Chem.MolFromSmiles('c12c1cncc2NC(=O)[C@H

[Rdkit-discuss] Substructure search racemic compounds only

Hi, I would like to perform a substructure search in which a racemic chiral SMARTS finds only racemic compounds and not those that have specified stereochemistry, e.g these compounds from the COVID moonshot project: Does anyone know if there’s a way to specify this distinction in an rdkit