Return atom pair component of 'AP/APset'
Subset SDF/SDFset Objects by Atom Index to Obtain Substructure
generate statistics on sizes of clusters
visualize clustering result using multi-dimensional scaling
cluster compounds using a descriptor database
quickly detect compound duplication in a descriptor database
Parse an SDF file and compute descriptors for all compounds
Parsing an SDF file and calculate the descriptor for one compound
Search a descriptor database for compounds similar to query compound
Compute similarity between two compounds using their descriptors
Explain an atom-pair descriptor or an array of atom-pair descriptors
Subset a descriptor database and return a sub-database for the selected compounds
Enumeration of Functional Groups and Atom Neighbors
Extract Molecules from SD File by Line Index
Obtain the resulting output data from a ChemMine Tools Job
Subset a SDF and return SDF segements for selected compounds
Visualize an SDFset online using ChemMine Tools
'SDFset' to 'character' Convert 'SDFset' to SMILES ('character')
PubChem Similarity (Fingerprint) SMILES Search
Convert SMILES ('character') to 'SDFset'
Detailed instructions for each ChemMine Tools web tool