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

2017-08-08 Thread Bennion, Brian
Thank you Andrew for the explanation. I was just commenting to my summer intern that you might weigh in. Brian From: Andrew Dalke [mailto:da...@dalkescientific.com] Sent: Tuesday, August 08, 2017 15:21 To: RDKit Discuss (rdkit-discuss@lists.sourceforge.net) Subject: Re: [Rdkit-discuss] list

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

2017-08-08 Thread Andrew Dalke
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 database available as an S

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

2017-08-08 Thread Peter S. Shenkin
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 wrote: > Hello, > > >