Provided by: python-chemfp_1.1p1-2_amd64
NAME
sdf2fps - sdf2fps
DESCRIPTION
usage: sdf2fps [-h] [--id-tag TAG] [--fp-tag TAG] [--num-bits INT] [--errors {strict,report,ignore}] [-o FILENAME] [--software TEXT] [--type TEXT] [--decompress METHOD] [--binary] [--binary-msb] [--hex] [--hex-lsb] [--hex-msb] [--base64] [--cactvs] [--daylight] [--decoder DECODER] [--pubchem] [filenames [filenames ...]] Extract a fingerprint tag from an SD file and generate FPS fingerprints positional arguments: filenames input SD files (default is stdin) optional arguments: -h, --help show this help message and exit --id-tag TAG get the record id from TAG instead of the first line of the record --fp-tag TAG get the fingerprint from tag TAG (required) --num-bits INT use the first INT bits of the input. Use only when the last 1-7 bits of the last byte are not part of the fingerprint. Unexpected errors will occur if these bits are not all zero. --errors {strict,report,ignore} how should structure parse errors be handled? (default=strict) -o FILENAME, --output FILENAME save the fingerprints to FILENAME (default=stdout) --software TEXT use TEXT as the software description --type TEXT use TEXT as the fingerprint type description --decompress METHOD use METHOD to decompress the input (default='auto', 'none', 'gzip', 'bzip2') Fingerprint decoding options: --binary Encoded with the characters '0' and '1'. Bit #0 comes first. Example: 00100000 encodes the value 4 --binary-msb Encoded with the characters '0' and '1'. Bit #0 comes last. Example: 00000100 encodes the value 4 --hex Hex encoded. Bit #0 is the first bit (1<<0) of the first byte. Example: 01f2 encodes the value \x01\xf2 = 498 --hex-lsb Hex encoded. Bit #0 is the eigth bit (1<<7) of the first byte. Example: 804f encodes the value \x01\xf2 = 498 --hex-msb Hex encoded. Bit #0 is the first bit (1<<0) of the last byte. Example: f201 encodes the value \x01\xf2 = 498 --base64 Base-64 encoded. Bit #0 is first bit (1<<0) of first byte. Example: AfI= encodes value \x01\xf2 = 498 --cactvs CACTVS encoding, based on base64 and includes a version and bit length --daylight Daylight encoding, which is is base64 variant --decoder DECODER import and use the DECODER function to decode the fingerprint shortcuts: --pubchem decode CACTVS substructure keys used in PubChem. Same as --software=CACTVS/unknown --type 'CACTVSE_SCREEN/1.0 extended=2' --fptag=PUBCHEM_CACTVS_SUBSKEYS --cactvs