This is a repository of MolOPTGA(Multi-molecular properties Optimization with Genetic Algorithm), MolOPTGA can use the Genetic Algorithm and Pareto Front to optimize the molecular properties, including vina score, plogp and sascore.
Run:
conda env create -f environment.yml
This will take care of installing all required dependencies.
The only required dependency is the latest Conda package manager, which you can download with the Anaconda Python distribution here.
You can use MolOPTGA to optimize the plogp, vina score and sascore of the molecule.
python main.py -i example.txt -r pro.pdbqt -c folder1 -p folder2 -o folder3 -s ./src/components/QuickVina2-GPU-2-1-CUDA -c_x 32.068 -c_y 16.86 -c_z 131.12 -ps 40 -cs 400 -t 10