cluster.sizestat |
generate statistics on sizes of clusters |
cluster.visualize |
visualize clustering result using multi-dimensional scaling |
cmp.cluster |
cluster compounds using a descriptor database |
cmp.duplicated |
quickly detect compound duplication in a descriptor database |
cmp.parse |
Parse an SDF file and compute descriptors for all compounds |
cmp.parse1 |
Parsing an SDF file and calculate the descriptor for one compound |
cmp.search |
Search a descriptor database for compounds similar to query compound |
cmp.similarity |
Compute similarity between two compounds using their descriptors |
db.explain |
Explain an atom-pair descriptor or an array of atom-pair descriptors |
db.subset |
Subset a descriptor database and return a sub-database for the selected compounds |
sdf.subset |
Subset a SDF and return SDF segements for selected compounds |
sdf.visualize |
Subset a SDF and visualize selected compounds in a webpage |