Open Drug Discovery Toolkit
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.
Install a clean Miniconda environment, if you already don't have one.
conda install -c oddt oddt
Or you can use PIP
pip install oddt
Python 2.7+ or 3.4+
OpenBabel (2.3.2+) or/and RDKit (2016.03)
Skimage (0.10+) (optional, only for surface generation)