molhash application

The command-line application molhash can be used to generate one of a number of molecular hashes.

Usage

  • molhash [options] <infile> [<outfile>]
  • molhash [options] - [<outfile>] - read from standard input

For example:

$ echo "c1ccccc1C(=O)Cl" | molhash -mf -
C7H5ClO c1ccc(cc1)C(=O)Cl

Options

-a Process all the molecule (and not just the single largest component)
-sa Suppress atom stereo
-sb Suppress bond stereo
-sh Suppress explicit hydrogens
-si Suppress isotopes
-sm Suppress atom maps
-t Store titles only

Hash Types

-g anonymous graph [default]
-e element graph
-s canonical smiles
-m Murcko scaffold
-mf molecular formula
-me mesomer
-ht hetatom tautomer
-hp hetatom protomer
-rp redox-pair
-ri regioisomer