molhash application — MolHash 1.0 documentation

# 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