On 09/11/2010 13:53, Andrew Dalke wrote: > I am willing to write documentation about this, about the list > of available plugins, the MACCS fingerprints, and how to handle > new fingerprint plugins.
Great! > I am also willing to write tests which cover these. Even better! > >> I'll try to output the number of bits and the data file >> version (if applicable) in the second line of the description. The trunk code now does this, but I modified it today so that it happens for PatternFP fingerprints only if a fingerprint has already been used, which parses the datafile. Fingerprint datafiles were being parsed at startup even when fingerprints were never going to be used, which is undesirable. The proper (less-hacky) way is to add virtual functions of OBFingerprint to access number of bits and version, but this would break the binary compatibility of the API, which is not appropriate for a minor version release (2.3.1 which I think we will need). Chris ------------------------------------------------------------------------------ The Next 800 Companies to Lead America's Growth: New Video Whitepaper David G. Thomson, author of the best-selling book "Blueprint to a Billion" shares his insights and actions to help propel your business during the next growth cycle. Listen Now! http://p.sf.net/sfu/SAP-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
