[Cdk-user] Substructure matching

2014-01-10 Thread lochana menikarachchi
Hi, I need to match a set of fragments (substructures) of a target molecule to the target. Each fragment will be matched once. As I match the fragments, a weight (score) will be assigned to the matched atoms in the target. This weight will be incremented as more fragments are matched. Finally,

Re: [Cdk-user] substructure matching

2007-07-15 Thread Christoph Steinbeck
Tonnelier, C, Jauffret, P, Hanser, T, Jauffret, P, and Kaufmann, G (1990). Machine Learning of generic reactions: 3. An efficient algorithm for maximal common substructure determination Tetrahedron Comput. Methodol. 3(6):351-358. Robert Stones wrote: > What method for substructure searching does U

Re: [Cdk-user] substructure matching

2007-07-10 Thread Robert Stones
What method for substructure searching does UniversalIsomorphism use. Adjacency matricies ? Thanks CSL Bioinformatics Internet Pages at http://bioinformatics.csl.gov.uk -- Robert StonesMRes, BSc Phone: +44 (0)