I have the original Sybyl output from Johnathan. It's not in the most
friendly format. All I did was run a few sed commands past it to extract
the ID numbers, and also compile some frequency tables v. PAINS query.
I've sent a zip file to you directly.
Simon
On 26/08/2015 15:20 , Greg Landrum
On Thu, Aug 27, 2015 at 3:00 AM, Jing Lu ajin...@gmail.com wrote:
So, I wonder is there any way to convert fingerprint to a numpy vector?
Indeed there is:
In [11]: from rdkit import Chem
In [12]: from rdkit import DataStructs
In [13]: import numpy
In [14]: m =Chem.MolFromSmiles('C1CCC1')
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