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adaptivepele

AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

approved_drugs

Track hit to lead campaigns of all approved drugs

articlealerts

Get the newest articles on your favourite fields daily. Be tuned!

atlas

autovina

Automatic Autodock Vina Launcher

bindingmodeselector

Use x-ray crystal info to discriminate between putative binding modes

cadas

Physics&Chemistry Dissertation

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

drugdiscoveryai

Gather of AI scripts for drug discovery. Django based

fpocket_traj

python wrapper to use fpocket analysis for MD trajectories

game_boards

List of open gameboards

growai

Coupling active learning approaches with generative models to automatically generate and rank 1M compounds

kaggles

Summary of all kaggle competitions I've participated

metabolicpathwayprediction

mn_bash_runners

A collection of bash files to launch jobs in different MareNostrum clusters

offpele

The Open Force Field toolkit for PELE is a Python package that builds PELE-compatible force field templates using the Open Force Field toolkit.

pele_gui

GUI for PELE

pele_platform

Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]

pele_scripts

Group of small scripts to perform pele analysis.

peleanalysis

Analysis scripts for PELE

pla_cuantify

Cuantify the amound of redness out of your PLA in a certain part of your image (user's choice)!

prody

A Python Package for Protein Dynamics Analysis

prueba

pyfpdf

Simple PDF generation for Python (FPDF PHP port)

python_test_repo

rainbowissue

rescorepele

Rescore PELE simulation with glide

saturated_mutagenesis

shap

A unified approach to explain the output of any machine learning model.

templates_to_run

All templates to run several software