carlesperez94 Goto Github PK

adaptivepele

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

covalent_linker

covid_vs_analysis

Scripts to run and analyze PELE simulations for COVI virtual screening studies

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

frag_pele

FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space

hbondfinder

Modification of Mdtraj to customize the search of hydrogen bonds between ligand and protein in PDB trajectories

lib_prep

Python package to analyse and prepare libraries of chemical compounds for molecular simulations.

mn_bash_runners

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

pele_platform

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

peleffy

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

pelerunner

Python program to run several PELE simulations in a very authomaticall way

rescorepele

Rescore PELE simulation with glide

training_cicd

vs_scripts