chemfp command-line options

Chemfp 4.0 added the chemfp command. New chemfp command-line functionality will be added as subcommands of chemfp rather than through new command-line programs.

The following comes from chemfp --help:

usage: chemfp [--help] [--license-file FILENAME] [--traceback] [--version]
              [command] ...

chemfp tools for cheminformatics fingerprints and structure I/O

positional arguments:

  --help, -h
  --license-file FILENAME
  --traceback           print the traceback on KeyboardInterrupt
  --version             show program's version number and exit

Summary of the available commands.

Fingerprint generation

  cdk2fps               Generate RDKit fingerprints
  ob2fps                Generate Open Babel fingerprints
  oe2fps                Generate OpenEye fingerprints
  rdkit2fps             Generate RDKit fingerprints
  sdf2fps               Extract a fingerprint tag from an SD file and generate
                         FPS or FPB fingerprints

Fingerprint search

  simsearch             Search an FPS or FPB file for similar fingerprints

Fingerprint format conversion

  fpcat                 Combine multiple fingerprint files into a single file

Fingerprint file tools

  fpb_text              Show the TEXT sections of an FPB file

Diversity selection

  heapsweep             Select diverse fingerprints using the heapsweep
  maxmin                Select diverse fingerprints using the MaxMin algorithm
  spherex               Select diverse fingerprints using the sphere exclusion


  license               Show the chemfp license status
  report                Report chemfp similarity search implementation details
  toolkits              Show underlying cheminformatics toolkit availability