Schneider 8aac978f1b ChemReactions: Extented functionality of chemical reactions ...

- Module to generate reaction fingerprints: structural FP for screening,
  difference FP for similarity search
- Add some utility functions to simplify handling of reactions
- Add new functionality to include agents in the reactions, some adaptions
  to parsers and writers had to be done
- Supports intra-bond breaks in products now
- Molecules with rxn role (atom property) can be parse as reaction now

2014-08-19 13:08:11 +02:00

..

org/RDKit

ChemReactions: Extented functionality of chemical reactions

2014-08-19 13:08:11 +02:00