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README.md

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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