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Graph-based genetic algorithm
Python
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.gitignore
Celecoxib_1000_100.smi
Celecoxib_1000_50.smi
GA_absorbance.py
GA_logP.py
GA_logP_deepsmiles.py
GA_logP_selfies.py
GA_logP_smiles.py
GA_logP_target.py
GA_mut01.out
GA_mut50.out
GA_rediscovery.py
GB_GA.py
LICENSE
README.md
SA_scores.txt
Tanimoto250K.py
ZINC_250k.smi
ZINC_first_1000.smi
analyse_selfies.py
crossover.py
cycle_scores.txt
fpscores.pkl.gz
logP_values.txt
mutate.py
sascorer.py
scoring_functions.py
string_crossover.py
string_mutate.py

README.md

GB-GA

Graph-based genetic algorithm

usage example: 'python GA_logP.py ZINC_first_1000.smi' or 'python GA_rediscovery.py Celecoxib_1000_100.smi'. The idea is that the py file serves as an input file.

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