of failed chembl ids
On Aug 8, 2017, at 22:20, Peter S. Shenkin
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 following files are available:
- the sdf.gz file
- pre-computed RDKit Morgan finger
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,
>
>
>
Hello,
If anyone is interested, the list of chembl ids for compounds that had such
crazy 2D sd files are listed below. Several are just different formulations of
the same parent compound.
181880
450200
1198593
1201364
1977677
1992520
2146259
2146289
2146290
2299271
3182693
3184182
3187332
31888
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