Open Drug Discovery Toolkit (ODDT) is modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc. ODDT is written in Python, and make extensive use of Numpy/Scipy.

Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field DOI.

The Open Drug Discovery Toolkit was developed as a free and open source tool for both computer aided drug discovery (CADD) developers and researchers. ODDT reimplements many state-of-the-art methods, such as machine learning scoring functions (RF-Score and NNScore) and wraps other external software to ease the process of developing CADD pipelines. ODDT is an out-of-the-box solution designed to be easily customizable and extensible.

To install

Install a clean Miniconda environment, if you already don't have one.

Install ODDT:

conda install -c oddt oddt

Or you can use PIP

pip install oddt

Requirements

Python 2.7+ or 3.4+
OpenBabel (2.3.2+) or/and RDKit (2016.03)
Numpy (1.8+)
Scipy (0.13+)
Sklearn (0.18+)
joblib (0.8+)
pandas (0.17)
Skimage (0.10+) (optional, only for surface generation)