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SDF2FPS(1) User Commands SDF2FPS(1)

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:

input SD files (default is stdin)

optional arguments:

show this help message and exit
get the record id from TAG instead of the first line of the record
get the fingerprint from tag TAG (required)
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.
how should structure parse errors be handled? (default=strict)
save the fingerprints to FILENAME (default=stdout)
use TEXT as the software description
use TEXT as the fingerprint type description
use METHOD to decompress the input (default='auto', 'none', 'gzip', 'bzip2')

Fingerprint decoding options:

Encoded with the characters '0' and '1'. Bit #0 comes first. Example: 00100000 encodes the value 4
Encoded with the characters '0' and '1'. Bit #0 comes last. Example: 00000100 encodes the value 4
Hex encoded. Bit #0 is the first bit (1<<0) of the first byte. Example: 01f2 encodes the value \x01\xf2 = 498
Hex encoded. Bit #0 is the eigth bit (1<<7) of the first byte. Example: 804f encodes the value \x01\xf2 = 498
Hex encoded. Bit #0 is the first bit (1<<0) of the last byte. Example: f201 encodes the value \x01\xf2 = 498
Base-64 encoded. Bit #0 is first bit (1<<0) of first byte. Example: AfI= encodes value \x01\xf2 = 498
CACTVS encoding, based on base64 and includes a version and bit length
Daylight encoding, which is is base64 variant
import and use the DECODER function to decode the fingerprint

shortcuts:

decode CACTVS substructure keys used in PubChem. Same as --software=CACTVS/unknown --type 'CACTVSE_SCREEN/1.0 extended=2' --fptag=PUBCHEM_CACTVS_SUBSKEYS --cactvs
May 2013 sdf2fps 1.1p1