A Compound Data Mining Framework


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Documentation for package ‘ChemmineR’ version 1.8.0

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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