Re: [Rdkit-discuss] list of failed chembl ids

net> Subject: Re: [Rdkit-discuss] list of failed chembl ids On Aug 8, 2017, at 22:20, Peter S. Shenkin <shen...@gmail.com<mailto:shen...@gmail.com>> wrote: > But I would be curious to see the 51 CHEMBL SMILES that RDKit could not parse. As of ChEMBL 23, the followin

Re: [Rdkit-discuss] list of failed chembl ids

On Aug 8, 2017, at 22:20, Peter S. Shenkin wrote: > But I would be curious to see the 51 CHEMBL SMILES that RDKit could not parse. As of ChEMBL 23, the following files are available: - the sdf.gz file - pre-computed RDKit Morgan fingerprints in fps.gz format - the

Re: [Rdkit-discuss] list of failed chembl ids

I looked up a bunch of these. The ones I saw are ChEMBL activity records, not molecule records, so they do not contain structural data. But I would be curious to see the 51 CHEMBL SMILES that RDKit could not parse. -P. -P. On Tue, Aug 8, 2017 at 3:00 PM, Bennion, Brian