--- a +++ b/README.md @@ -0,0 +1,75 @@ +# 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 + +[](http://oddt.readthedocs.org/en/latest/) +[](https://travis-ci.org/oddt/oddt) +[](https://coveralls.io/github/oddt/oddt?branch=master) +[](https://landscape.io/github/oddt/oddt/master) +[](https://anaconda.org/oddt/oddt) +[](https://pypi.python.org/pypi/oddt/) + +## Documentation, Discussion and Contribution: + * Documentation: http://oddt.readthedocs.org/en/latest + * Mailing list: oddt@googlegroups.com http://groups.google.com/d/forum/oddt + * Issues: https://github.com/oddt/oddt/issues + +## Requirements + * Python 3.6+ + * OpenBabel (3.0+) or/and RDKit (2018.03+) + * Numpy (1.12+) + * Scipy (0.19+) + * Sklearn (0.18+) + * joblib (0.10+) + * pandas (0.19.2+) + * Skimage (0.12.3+) (optional, only for surface generation) + +## Install + +### Using PyPi (pip) + 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 + +### Using conda + Install a clean [Miniconda environment](https://conda.io/miniconda.html), if you already don't have one. + + Install ODDT: + > 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](https://anaconda.org/openbabel/openbabel)): + > conda install -c conda-forge openbabel + + (Optionally) Install RDKit (using [official channel](https://anaconda.org/rdkit/rdkit)): + > conda install -c conda-forge rdkit + + Upgrading procedure using conda is straightforward: + > conda update -c oddt oddt + +### Documentation +Automatic documentation for ODDT is available on [Readthedocs.org](https://oddt.readthedocs.org/). Additionally, it can be build locally: + > cd docs + + > make html + + > make latexpdf + +### License +ODDT is released under permissive [3-clause BSD license](./LICENSE) + +### Reference +If you found Open Drug Discovery Toolkit useful for your research, please cite us! + +1. Wójcikowski, M., Zielenkiewicz, P., & Siedlecki, P. (2015). Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field. Journal of Cheminformatics, 7(1), 26. [doi:10.1186/s13321-015-0078-2](https://dx.doi.org/10.1186/s13321-015-0078-2) + + +[](https://github.com/igrigorik/ga-beacon)