The chemfp command-line tools

See Working with the chemfp command-line tools for examples of how to use these commands.

The chemfp command-line tools are:

• fpcat - merge multiple fingerprint files into one

• cdk2fps - use CDK to generate fingerprints

• ob2fps - use Open Babel to generate fingerprints

• oe2fps - use OEChem/OEGraphSim to generate fingerprints

• rdkit2fps - use RDKit to generate fingerprints

• sdf2fps - extract fingerprints from an SD file

• simsearch - search a fingerprint file for similar fingerprints

• chemfp - top-level command for additional chemfp commands

The chemfp command implements many subcommands:

• chemfp butina - cluster using the Butina algorithm

• chemfp csv2fps - generate fingerprints from a CSV file

• chemfp fpb_text - show the TEXT sections of an FPB file

• chemfp heapsweep – heapsweep diversity picking

• chemfp license - show the chemfp license status

• chemfp maxmin - MaxMin diversity picking

• chemfp report - report chemfp configuration details

• chemfp simarray - full all-by-all array generation

• chemfp spherex - spherical exclusion diversity picking

• chemfp toolkits - list the available cheminformatics toolkits

• chemfp translate - translate between two structure formats