NAME
ob2fps - ob2fps
DESCRIPTION
usage: ob2fps [-h] [--FP2 | --FP3 | --FP4 | --MACCS | --substruct | --rdmaccs]
-
[--id-tag NAME] [--in FORMAT] [-o FILENAME] [--errors {strict,report,ignore}] [filenames [filenames ...]]
Generate FPS fingerprints from a structure file using OpenBabel
positional arguments:
- filenames
-
input structure files (default is stdin)
optional arguments:
- -h, --help
-
show this help message and exit
--FP2
--FP3
--FP4
--MACCS
- --substruct
-
generate ChemFP substructure fingerprints
- --rdmaccs
-
generate 166 bit RDKit/MACCS fingerprints
- --id-tag NAME
-
tag name containing the record id (SD files only)
- --in FORMAT
-
input structure format (default autodetects from the filename extension)
- -o FILENAME, --output FILENAME
-
save the fingerprints to FILENAME (default=stdout)
- --errors {strict,report,ignore}
-
how should structure parse errors be handled? (default=strict)