[Avalontoolkit-discuss] Incorrect number of Hs on P when reading aromatic SMILES
Avalon Toolkit for SMILES-based cheminformatics services
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From: Noel O'B. <bao...@gm...> - 2017-09-12 09:22:03
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Hi there, I've been testing a large number of SMILES readers with a view to improving quality and finding corner cases that should be resolved. When reading the SMILES string c1cccc2c1p(c3c2cccc3)C, the Avalon toolkit adds a hydrogen to the phosphorus, which I believe is an error (if it had a hydrogen it should be written [pH]). If replaced with an 'n', no H is added. Regards, - Noel |