Thanks a lot, Greg, this is extremely helpful.
From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: 10 June 2013 05:39
To: Gonzalo Colmenarejo-Sanchez
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] substructure search with fingerprints in C++
On Sun, Jun 9, 2013 at 7
the possible fingerprints sequentially, etc?
Thanks a lot for your help,
Gonzalo
From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: 09 June 2013 06:33
To: Gonzalo Colmenarejo-Sanchez
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] substructure search with fingerprints in C
Colmenarejo-Sanchez
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] substructure search with fingerprints in C++
On Sun, Jun 9, 2013 at 12:29 PM, Gonzalo Colmenarejo-Sanchez
gonzalo.2.colmenar...@gsk.commailto:gonzalo.2.colmenar...@gsk.com wrote:
Yes, C++ code examples
On Sun, Jun 9, 2013 at 7:33 PM, Gonzalo Colmenarejo-Sanchez
gonzalo.2.colmenar...@gsk.com wrote:
I see. Are these what you call “layered” fingerprints? How do they
differ from the Daylight-like fingerprints?
No, the pattern fingerprints use a different approach that I haven't yet
done a
Hi all,
Could anyone provide some advice about how to run (fast but approximate)
substructure searches with fingerprints using C++? I have a large set of SMILES
for molecules and a relatively large set of SMILES/SMARTS for substructures.
Thanks a lot,
Gonzalo
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