positional_analog_scanning

an example workflow to do positional analog scanning as described in https://pubmed.ncbi.nlm.nih.gov/32330036/.

component takes SMARTS of the part of the molecule to be replaced, the atomic symbol of the atom to replace, and the number of replacements to make at a time.

requires rdkit and pandas to be in your python configuration.

code adapted from https://github.com/PatWalters/workshop/tree/master/positional_analogue_scanning