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
When all requirements are met, then installation process is simple
python setup.py install
You can also use pip. All requirements besides toolkits (OpenBabel, RDKit) are installed if necessary. Installing inside virtualenv is encouraged, but not necessary.
pip install oddt
To upgrade oddt using pip (without upgrading dependencies):
pip install -U --no-deps oddt
Install a clean Miniconda environment, if you already don't have one.
conda install -c oddt oddt
You can add a toolkit of your choice or install them along with oddt:
conda install -c conda-forge oddt rdkit openbabel
(Optionally) Install OpenBabel (using official channel):
conda install -c conda-forge openbabel
(Optionally) install RDKit (using official channel):
conda install -c conda-forge rdkit
Upgrading procedure using conda is straightforward:
conda update -c oddt oddt
Automatic documentation for ODDT is available on Readthedocs.org. Additionally, it can be build locally:
ODDT is released under permissive 3-clause BSD license
If you found Open Drug Discovery Toolkit useful for your research, please cite us!