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
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
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,
>
>
>
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