Macs in Chemistry

Insanely Great Science

NextMove open source MolHash


MolHash is a command-line application and programming library for generating hashes from molecular structures. This section gives an overview of each of the most useful hash functions in turn. The user should find it straightforward to add additional hash functions, or tweak the existing ones.

The source code is available on GitHub

CMAKE, RDKit and Boost are required.

There are detailed instructions on GitHub describing the compilation and installation instructions, but I got several errors asking where RDKit was etc.

Fortunately, thanks to Matt, you can now install using conda

conda install -c mcs07 -c conda-forge molhash

Once installed you can check it is working by typing this in the Terminal

MacPro:username$ molhash -help
usage:  molhash [options] <infile> [<outfile>]
    Use a hyphen for <infile> to read from stdin
    -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 type:
    -g   anonymous graph [default]
    -e   element graph
    -s   canonical smiles
    -m   Murcko scaffold
    -mf  molecular formula
    -ab  atom and bond counts
    -dv  degree vector
    -me  mesomer
   -ht  hetatom tautomer
    -hp  hetatom protomer
   -rp  redox-pair
    -ri  regioisomer
    -nq  net charge

An example of usage

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