p with any other aspects of this – it will be great to have an
RDKit version available for people to use ☺
Rich
From: Konrad Koehler [mailto:konrad.koeh...@icloud.com]
Sent: 01 August 2017 05:29
To: rdkit-discuss@lists.sourceforge.net
Subject: [Rdkit-discuss] kekulize AllChem.CanonSmiles
Hi,
I am having trouble canonicalizing smiles with ambiguous heteroaromatic
tautomers such as imidazole. For example:
>>> from rdkit import Chem
>>> from rdkit.Chem import AllChem
>>> smiles = ‘n1cncc1'
>>> AllChem.CanonSmiles(smiles)
[21:42:52] Can't kekulize mol. Unkekulized atoms: 0 1 2 3 4
2 matches
Mail list logo
