On 24 January 2011 14:28, Daniel Zaharevitz zahar...@mail.nih.gov 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
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
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
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 exact
