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Molecule generation and optimization
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.gitignore
1000.smi
GA_mol.py
LICENSE
MCTS_mol.py
MCTS_mol_expand.py
README.md
SA_scores.txt
analyze_ZINC.py
crossover.py
cycle_scores.txt
fpscores.pkl.gz
logP_values.txt
mutate.py
p1.p
p_ring.p
r_s1.p
rs_make_ring.p
rs_ring.p
sascorer.py

README.md

mol_gen

Molecule generation and optimisation

GA_mol.py: Genetic algorithm code. Uses crossover.py and mutate.py. Initial mating pool is drawn from 1000.smi, which is the first 1000 entries in https://github.com/tsudalab/ChemTS/blob/master/data/250k_rndm_zinc_drugs_clean.smi

sascorer.py and all txt and gz files needed by for the scoring is taken from https://github.com/tsudalab/ChemTS

MCTS_mol_expand.py and MCTS_mol.py adapted from https://github.com/haroldsultan/MCTS/blob/master/mcts.py. MCTS_mol_expand.py is the leaf parallelised version of MCTS_mol.py (soon to be depreciated).

The .p files (used by MCTS) is generated by analyze_ZINC.py. More info here: http://proteinsandwavefunctions.blogspot.com/2018/07/making-random-molecules-one-atom-at-time.html

The code is still in the prototype stage and needs to be refactored.

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