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:
command
rest
options:
--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
algorithm
maxmin Select diverse fingerprints using the MaxMin algorithm
spherex Select diverse fingerprints using the sphere exclusion
algorithm
Configuration
license Show the chemfp license status
report Report chemfp similarity search implementation details
toolkits Show underlying cheminformatics toolkit availability