SIMCOMP User Manual
There are several porgrams in SIMCOMP:
- simcomp
- When you specify a compound database file and two entry names included in it, simcomp will compute the structural similarity between them.
- simcompa
- The simcompa is essentially the same with simcomp, but this program is specialized to the large-scale computation like similarities among all possible pairs in database.
- compsearch
- The compsearch is implemented to search for similar compounds with high structural similarities against a given database. Each pairwise computaion is based on the way of simcomp.