[chemfp] chemfp-1.0a1

[Andrew Dalke]

Hey everyone!

  I've just released an alpha version of the fingerprint code I've been working on.

It's available from the "Downloads" section on the side of

    http://code.google.com/p/chem-fingerprints/

The release contains a set of command-line tools for generating FPS files from RDKit, OpenBabel, and OpenEye, plus a tool for extracting FPS data from an SD file, including the PubChem fingerprints. There's also a program for doing Tanimoto similarity searches of FPS files.

The biggest new feature is cross-platform support for RDKit's MACCS key definitions and for a variation of PubChem's substructure fingerprints. These are mostly defined as SMARTS patterns, and I've implemented them for all three toolkits.

I need people to start using the project so I can get feedback. What's good, what's bad, and especially, does it do what you want? If not, what do you want?

Cheers!

				Andrew
				dalke at dalkescientific.com