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