=============== ChemFlow |LOGO|

.. |LOGO| image:: https://user-images.githubusercontent.com/27850535/29564754-6b07a548-8743-11e7-9463-8626675b9481.png :alt: Logo :align: middle

.. image:: https://readthedocs.org/projects/chemflow-docs/badge/?version=latest :target: https://chemflow-docs.readthedocs.io/en/latest/?badge=latest :alt: Documentation Status

ChemFlow is a series of computational chemistry workflows designed to automatize and simplify the drug discovery pipeline and scoring function benchmarking.

The workflows allow the user to spend more time thinking, i.e. running benchmarks or experiments, analyzing the data, and taking decisions, rather than programming/testing/debugging their own scripts.

It consists of BASH and PYTHON scripts that can be launched locally (serial or with GNU parallel) or on a compute cluster via PBS.

• Dock\ Flow : Docking and Virtual Screening
• Lig\ Flow : Computing AM1-BCC and/or RESP charges for the docked compounds to rescore
• Score\ Flow : Rescoring using PLANTS, Vina, or MM(PB,GB)SA

Requirements for Chem\ Flow

We do not provide any of the licensed softwares used by ChemFlow. It is up to the user to acquire and install PLANTS, Vina,QVina, Smina, Amber and the other softwares that might be added in future releases of ChemFlow.

PLANTS_ and SPORES_ are both available under a free academic license.

.. _PLANTS: http://www.uni-tuebingen.de/fakultaeten/mathematisch-naturwissenschaftliche-fakultaet/fachbereiche/pharmazie-und-biochemie/pharmazie/pharmazeutische-chemie/pd-dr-t-exner/research/plants.html .. _SPORES: http://www.mnf.uni-tuebingen.de/fachbereiche/pharmazie-und-biochemie/pharmazie/pharmazeutische-chemie/pd-dr-t-exner/research/spores.html

How to get started

Go to the docs/ folder and follow the installation instructions written in the file "installation.rst"