Help for the command-line tools¶
See “Working with the command-line tools” for an introduction.
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 spherex - spherical exclusion diversity picking
- chemfp toolkits - list the available cheminformatics toolkits
- chemfp translate - translate between two structure formats