Irfan Alibay's repositories
MDRestraintsGenerator
Python code for generating Boresch restraints from MD simulations
MDAnalysis-talks
A repository for MDAnalysis talks
fragment-opt-abfe-benchmark
Benchmark set for absolute binding free energy calculations of fragment optimisations
OpenFE_showcases
Working grounds for showcasing OpenFE capabilities
BioSimSpace-MDRquery
Code and resources for the EPSRC BioSimSpace project.
cg2at
Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)
CheckStructure
MDAnalysis analysis class for checking structure quality
conda-forge-pinning-feedstock
A conda-smithy repository for conda-forge-pinning.
distopia-feedstock
A conda-smithy repository for distopia.
hole2-mdakit
An MDAKit implementing a Python interface for the HOLE program.
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
mdanalysis-feedstock
A conda-smithy repository for mdanalysis.
openfe-feedstock
A conda-smithy repository for openfe.
openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
oxcompbio-python
Python materials for the Oxford Computational Biology graduate course
perses
Experiments with expanded ensembles to explore chemical space
propkatraj
pKa estimates for proteins using an ensemble approach
protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
test_mda_ci
An empty repository to check for issues in MDA's CI
WaterDock-2.0
WaterDock-2.0 implementation with Akshay Sridhar