In silico derivatization

The main functionality is provided as a python package, see README-package.md

The example Jupyter notebook reads a list of SMILES (text file, one molecule per line), and performs the derivatisation, also inspecting its results.

The final outputs are two files:

• derivs_struct.tsv with columns (all SMILES):
  • original
  • with derivatization groups stripped
  • column #2 derivatized (multiple times) according to the above rules
• derivs_flat.txt -- the above with all the smiles flattened, one per line