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 https://github.com/nextmovesoftware/molhash.
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 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 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