Daniel Soler's repositories
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
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
BindingModeSelector
Use x-ray crystal info to discriminate between putative binding modes
game_boards
List of open gameboards
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_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)!
rescorePELE
Rescore PELE simulation with glide
templates_to_run
All templates to run several software
trak_front
Front end of Trak (ReactJS)
trak_react
Trak front react