On 24 January 2011 14:28, Daniel Zaharevitz wrote:
> Thanks for the info. I think I need to put together a few detailed examples,
> but unfortunately I'll be busy for a few days. Anyway, I think part of it is
> related to what we talked about in Cambridge: how do we "clean up" structure
> represe
On Jan 24, 2011, at 4:42 AM, Noel O'Boyle wrote:
> Hi Dan,
>
> Regarding (1) the relevant section in the docs is at
> http://openbabel.org/docs/2.3.0/Fingerprints/fingerprints.html. I
> think that the section on Similiarity Searching answers this question.
>
> Question (2) is about searching for
Dan
You can look for an exact match in a large dataset using fastsearch format.
Index the data file (which must not be compressed):
obabel datset.xxx -ofs
Do an exact structure search:
obabel dataset.fs -O out.yyy -s "SMILES" exact
where the SMARTS string can be replaced by a filen
Hi Dan,
Regarding (1) the relevant section in the docs is at
http://openbabel.org/docs/2.3.0/Fingerprints/fingerprints.html. I
think that the section on Similiarity Searching answers this question.
Question (2) is about searching for exact matches. Currently the only
way to do this is matching by
