Open package with DL and ML tools for drug discovery. It is based in a 3 branch package: 2D-QSAR, 3D-QSAR, simulation+AI
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 (Joan)
3D: structural-based, 3D Deep learning methodologies to retrieve patterns out of the output of simulations (Alexis)
predictions: python-API to predict over commercial libraries of compounds (Ana)
simulation: Scripts to analyse the output of the simulation (sub-pocket, hbonds, pharmacophore...) (Carles&Marti)
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)