[chemfp] chemfp-1.0 is out!

[Andrew Dalke]

I've spent a lot of the last few weeks working on test
cases and documentation. That's finally done!

I've put the source code up at
  http://code.google.com/p/chem-fingerprints/

and the documentation is at
  http://readthedocs.org/docs/chemfp/en/latest/

In part of the documentation I did a 100,000 x 100,000
similarity search against arbitrarily selected compounds
from PubChem, using the 881 bit fingerprints. That took
about 7 minutes. I'm rather pleased with that, though
I know there's a factor of 2-3 I can get from switching
to processer-specific popcount code, and another factor
of 2 if I actually do the N*(N-1)/2 algorithm.

(*sigh* Ever more work. ;) )


Let me know if you like it or if there are problems.


				Andrew
				dalke at dalkescientific.com