Thanks a lot, Greg, this is extremely helpful.
From: Greg Landrum [mailto:[email protected]]
Sent: 10 June 2013 05:39
To: Gonzalo Colmenarejo-Sanchez
Cc: [email protected]
Subject: Re: [Rdkit-discuss] substructure search with fingerprints in C++
On Sun, Jun 9, 2013 at 7:33 PM, Gonzalo Colmenarejo-Sanchez
<[email protected]<mailto:[email protected]>> 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
reasonably description of. That's on my ToDo list.
Looking forward for the C++ sample code.
It's attached. The layout of the files isn't really great since I struggled
with the file i/o stuff, but this should at least demonstrate the idea.
Hopefully you're better at C++ file i/o than I am and can make something more
useful out of this.
-greg
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