drug_learning

Open package with DL and ML tools for drug discovery. It is based in a 3 branch package: 2D-QSAR, 3D-QSAR, simulation+AI

To developers

master: This should always be working and ready for production!

devel: Only for pre-releases. This should be the test branch before merging to master. All custom function should have their own unit-test here!

2D: ligand-based, 2D Deep learning methodologies to screen billions of compounds

3D: structural-based, 3D Deep learning methodologies to retrieve patterns out of the output of simulations

simulation: Scripts to analyse the output of the simulation (sub-pocket, hbonds, pharmacophore...)

To avoid merge conflicts on the maste branch, when merging please push to your branch and then pull request to devel and to master (your_branch > devel > master)