Welcome to ChemTSv2’s documentation!

Important

Under construction.

Quickstart

1. Setup environments:

conda create -n chemts -c conda-forge python=3.7
# switch a python virtual environment to `chemts`
pip install --upgrade tensorflow==2.5
pip install rdkit-pypi==2021.03.5
pip install matplotlib pyyaml pandas
# retrieve files for SAscore calculations
wget -P data https://raw.githubusercontent.com/rdkit/rdkit/master/Contrib/SA_Score/{fpscores.pkl.gz,sascorer.py}

2. Clone ChemTSv2 repository:

git clone git@github.com:molecule-generator-collection/ChemTSv2.git
cd ChemTSv2

3. Run

python run_chemts.py -c config/setting.yaml

ChemTSv2 package

Contents:

• chemts module
• ChemTSv2
  • chemts module
  • config package
  • misc package
  • policy package
  • reward package
  • run_chemts module
  • train_model package

Indices and tables

• Index

• Module Index

• Search Page