ifmlab / chemflow_py

Computational toolbox for virtual High Throughput Screening

ChemFlow_py

ChemFlow_py is a software to simplify, collect and standardize the interface of virtual High Throughput Screening tools.

It includes:

• molecular docking
• scoring function rescoring
• consensus ranking
• free energy rescoring (MM/PB(GB)SA)

You can build your own custom workflow within a few steps.

It works both locally or on cluster (with slurm or pbs job manager).

How to get started

You can follow the installation instruction (installation.md) to install the ChemFlow_py and all the programs that you want to use.

Once you get it, you can test a little benchmark following the tutorial (tutorial.md), for both command line and python interpreter workflows.

If you are in rush, you may use the speedy tutorial (only for python interpreter).

We do not provide any of the licensed softwares used by ChemFlow_py.

Build your own custom workflow (advanced).

ChemFlow_py is based on python modules, therefore it is completely customizable.

You can modify the default configuration templates inside ChemFlow_py/templates/config/ or you can even add you a custom program to the workflow.

To add a program to run inside ChemFlow_py:

• use the template ChemFlow_py/templates/help/template_docking_module.py
• write the functions and variable defined in the template
• save your module inside ChemFlow_py/modules (i.e.: 'custom_module.py')
• simply run ChemFlow_py calling you module (i.e: 'program = custom_module')

chemflow_py's Issues

Update installation instructions

Nice project !

You may want to replace the URL for git clone in the installation instructions as it did not work for me.

from: https://github.com/lmonari5/ChemFlow_py.git/
to: https://github.com/IFMlab/ChemFlow_py.git

Best regards

multiple OS compatibility?

In some parts of the code, paths are set by concatenation of variables and strings whose separator is "/", proper of LINUX.

Is this project functional in other operative systems ?