Irfan Alibay's repositories
MDAnalysis-talks
A repository for MDAnalysis talks
alchemiscale-utilities
Utility scripts for handling submissions, analysis of alchemical transformations using Alchemiscale
GrimoireLabDeployments
A repository of Grimoirelab deployment configs for various projects
mdakit_sasa
Toolkit to calculate the surface accessible area of a molecular dynamic trajectory
alchemiscale
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
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.
mdahole2-feedstock
A conda-smithy repository for mdahole2.
MDAKits
The MDAnalysis Toolkits Registry
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.
openfe-scripts
A collection of scripts for handling OpenFE in non-standard ways
openff-nagl
OpenFF NAGL
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
oxcompbio-python
Python materials for the Oxford Computational Biology graduate course
partial_charge_experiments
A repository for experimental tests
pathsimanalysis-feedstock
A conda-smithy repository for pathsimanalysis.
ProLIF
Interaction Fingerprints for protein-ligand complexes and more
protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
public_binding_free_energy_benchmark
The public version of the Schrodinger PLB set
pytng-feedstock
A conda-smithy repository for pytng.
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
waterdynamics-feedstock
A conda-smithy repository for waterdynamics.