danielSoler93

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

growai

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

ArticleAlerts

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

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

atlas

BindingModeSelector

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

game_boards

List of open gameboards

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]

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

templates_to_run

All templates to run several software

Trak_Demo

trak_front

Front end of Trak (ReactJS)

trak_react

Trak front react

trakUI

UI for trak