RDKIT2FPS(1)							   User Commands						      RDKIT2FPS(1)

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

rdkit2fps 1.0							     June 2012							      RDKIT2FPS(1)