The MCSS calculation could run up to 20 second per pair. For a large dataset, ~1000 ligands, the matrix of pairwise mcss search will take long time to finish. So add a fast fingerprint similarity calculation as an alternative structural similarity estimator.
shuail
commented
6 years ago
The MCSS calculation could run up to 20 second per pair. For a large dataset, ~1000 ligands, the matrix of pairwise mcss search will take long time to finish. So add a fast fingerprint similarity calculation as an alternative structural similarity estimator.