NAME¶
rdkit2fps - rdkit2fps
DESCRIPTION¶
usage: rdkit2fps [-h] [--RDK] [--fpSize INT] [--minPath INT] [--maxPath INT]
- [--nBitsPerHash INT] [--useHs USEHS] [--maccs166]
[--substruct] [--rdmaccs] [--id-tag NAME] [--in FORMAT] [-o FILENAME]
[--errors {strict,report,ignore}] [filenames [filenames ...]]
Generate FPS fingerprints from a structure file using RDKit
positional arguments:¶
- filenames
- input structure files (default is stdin)
optional arguments:¶
- -h, --help
- show this help message and exit
- --id-tag NAME
- tag name containing the record id (SD files only)
- --in FORMAT
- input structure format (default guesses from filename)
- -o FILENAME, --output FILENAME
- save the fingerprints to FILENAME (default=stdout)
- --errors {strict,report,ignore}
- how should structure parse errors be handled?
(default=strict)
RDKit topological fingerprints:¶
- --RDK
- generate RDK fingerprints (default)
- --fpSize INT
- number of bits in the fingerprint (default=2048)
- --minPath INT
- minimum number of bonds to include in the subgraphs
(default=1)
- --maxPath INT
- maximum number of bonds to include in the subgraphs
(default=7)
- --nBitsPerHash INT
- number of bits to set per path (default=4)
- --useHs USEHS
- information about the number of hydrogens on each atom
166 bit MACCS substructure keys:¶
- --maccs166
- generate MACCS fingerprints
881 bit substructure keys:¶
- --substruct
- generate ChemFP substructure fingerprints
ChemFP version of the 166 bit RDKit/MACCS keys:¶
- --rdmaccs
- generate 166 bit RDKit/MACCS fingerprints
This program guesses the input structure format based on the filename extension.
If the data comes from stdin, or the extension name us unknown, then use
"--in" to change the default input format. The supported format
extensions are:
- File Type
- Valid FORMATs (use gz if compressed)
---------
------------------------------------
- SMILES
- smi, ism, can, smi.gz, ism.gz, can.gz
- SDF
- sdf, mol, sd, mdl, sdf.gz, mol.gz, sd.gz, mdl.gz