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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.

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


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)

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