GENTRL-SOMs

Training GENTRL model with self-organizing map.

Installation

Install rdkit with conda.

conda create -c rdkit -n my-rdkit-env rdkit

Then activate the new environment.

conda activate my-rdkit-env

Install GENTRL and MOSES.

git clone https://github.com/icyray/GENTRL.git
git clone https://github.com/molecularsets/moses.git
cd GENTRL && python setup.py install && cd .. 
cd moses && python setup.py install && cd ..

Install susi to train SOMs.

pip install susi

How to use

Run notebook in the following order: Train_SOM ➡️ GENTRL_with_SOM ➡️ Sampling ➡️ Benchmarking

Credits

neelr/LeishNN
sebastiandro/gentrl-benchmark