GB-GA

Mutation controlled graph-based genetic algorithm for de novo molecular design

Code description

• Luc_genetic.py

Main code for lucferin analog generation

• crossover.py

Controls crossovers in GA

• mutate.py

Controls mutations in GA

• dluc_analog.csv

Dataset for luciferin analog generation

• sascorer.py

Functions for calculate SASscore

• fpscores.pkl.gz

Pre-structured model file for determine SAScore​