François Bérenger's repositories
bisec-tree
Bisector tree implementation in OCaml
gromacs_sandbox
my adventures with gromacs
chembl34_subsets
Two subsets of molecules from ChEMBL-v34
opam-repository
Package descriptions for OPAM
ABFE_workflow
This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
admet_ai
Training and prediction scripts for Chemprop models trained on ADMET datasets
ai_in_chemistry_workshop
ai_in_chemistry_workshop
alchemlyb
the simple alchemistry library
benchmark_map4
Benchmarking the MAP4 fingerprint in regression models
brutenib
Rather brute optimizer for negative image-based models
kaggle_BELKA_DEL_modeling_challenge
DEL classification modeling BELKA Kaggle challenge winner's solution
MADE_software_mirror
mirror of https://gitlab.com/Jukic/made_software
MLKRR
Code for the Metric Learning for Kernel Ridge Regression algorithm
openff-recharge
An automated framework for generating optimized partial charges for molecules
peptide-tools
Programs to calculate phys-chem properties of synthetic peptides and proteins: isoelectric point and extinction coefficients.
pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
sandres
SAnDReS (Statistical Analysis of Docking Results and Scoring functions) is a free and open-source computational environment for the development of machine-learning models for the prediction of ligand-binding affinity. We developed SAnDReS using Python programming language, and SciPy, NumPy, scikit-learn, and Matplotlib libraries as a computational
Uni-Dock
Uni-Dock: a GPU-accelerated molecular docking program
vermouth-martinize
Describe and apply transformation on molecular structures and topologies
xtb
Semiempirical Extended Tight-Binding Program Package