Hi Changge, On Fri, Jan 24, 2020 at 5:14 PM Chicago Ji <chicago...@gmail.com> wrote:
> > I find that rdkit cartridge is quite efficient in substructure searching. > Glad to hear that! :-) > Is there any paper or similar paper that describes things behind rdkit > cartridge? > No, just the documentation. > For example, what kind of substructures were indexed? > The Pattern fingerprint is what's used to build the index for substructure searching. That fingerprint is described in the RDKit documentation here: https://www.rdkit.org/docs/RDKit_Book.html#pattern-fingerprints > Is there a way that the users can add custom defined fingerprints and > substructures? > I'm not sure what you mean by substructures, but you can, from Python, use custom fingerprints in the cartridge. That's explained here: http://rdkit.blogspot.com/2017/04/using-custom-fingerprint-in-postgresql.html Best, -greg > Many thanks for your help! > > Best, > Changge > > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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