As you may have seen in my previous emails, I've been developing a validation suite for the MACCS key patterns which RDKit/OpenBabel/CDK use. I did this as part of my fingerprint project.
I developed a new file fingerprint file format called "FPS", and command-line tools for generating fingerprints from the OpenBabel, RDKit, and OpenEye toolkits, plus extracting fingerprints from an SD file. It supports both the toolkit-specific fingerprints and a set of pattern-based fingerprints. The current pattern definitions are the RDKit/MACCS keys and a substructure key based strongly on the PubChem/ CACTVS substructure keys. There's also a "simsearch" program which can do a Tanimoto search of an FPS file, including threshold and k-nearest searches. You can download the code via http://code.google.com/p/chem-fingerprints/ or directly at http://code.google.com/p/chem-fingerprints/downloads/detail?name=chemfp-1.0a1.tgz The code is written in Python, with a C extension for performance. There are no pre-built distributions. I'm looking for feedback about the code. Let me know if it does what you want, and if it doesn't, then let me know what you want. Andrew [email protected] ------------------------------------------------------------------------------ vRanger cuts backup time in half-while increasing security. With the market-leading solution for virtual backup and recovery, you get blazing-fast, flexible, and affordable data protection. Download your free trial now. http://p.sf.net/sfu/quest-d2dcopy1 _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
