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 |