Hi Elliot, If you plan to code yourself, I guess the best starting point is to look at the code for fingerprints, type FP2. Within fingerprint2 there is a recursive method getFragments to retrieve fragments up to a given maximum length.
Gert On Dec 22, 2010, at 7:34 PM, erapp wrote: > > Craig, > > Previously, an off-the-shelf product had been used to create these > fragments. As I try to recreate that fragmentation process, I am > tasked > with basically creating any fragment imaginable of a given length. > I don't > try to break at a ring or any specific bond, rather it really > becomes a tree > problem. I need to find every possible tree fragment that is unique. > > Thanks! > > Elliot > > > -- > View this message in context: > http://forums.openbabel.org/Fragmentation-tp3159761p3161054.html > Sent from the openbabel-devel mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Learn how Oracle Real Application Clusters (RAC) One Node allows > customers > to consolidate database storage, standardize their database > environment, and, > should the need arise, upgrade to a full multi-node Oracle RAC > database > without downtime or disruption > http://p.sf.net/sfu/oracle-sfdevnl > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel Gert Thijs Director Chemoinformatics Silicos NV. Wetenschapspark 7 B-3590 Diepenbeek Belgium Tel: +32 11 350703 Fax: +32 11 220525 http://www.silicos.com/ ------------------------------------------------------------------------------ Learn how Oracle Real Application Clusters (RAC) One Node allows customers to consolidate database storage, standardize their database environment, and, should the need arise, upgrade to a full multi-node Oracle RAC database without downtime or disruption http://p.sf.net/sfu/oracle-sfdevnl _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
