Irfan Alibay's repositories
alchemiscale-utilities
Utility scripts for handling submissions, analysis of alchemical transformations using Alchemiscale
alchemiscale
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
BALM
Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models
conda-forge-pinning-feedstock
A conda-smithy repository for conda-forge-pinning.
feflow-feedstock
A conda-smithy repository for feflow.
gufe-feedstock
A conda-smithy repository for gufe.
mdahole2-feedstock
A conda-smithy repository for mdahole2.
mdanalysis-feedstock
A conda-smithy repository for mdanalysis.
ofe_benchmark_experiments
Experimental benchmarking for OpenFE
OMSF
OMSF website
openfe-analysis-feedstock
A conda-smithy repository for openfe-analysis.
openfe-feedstock
A conda-smithy repository for openfe.
openfe-scripts
A collection of scripts for handling OpenFE in non-standard ways
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
openff-pablo
New, independent implementation of `Topology.from_pdb`
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
openff-units
A common units module for the OpenFF software stack
openff-utilities
A collection of miscellaneous utility functions used throughout the OpenFF stack
openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
partial_charge_experiments
A repository for experimental tests
pontibus-feedstock
A conda-smithy repository for pontibus.
public_binding_free_energy_benchmark
The public version of the Schrodinger PLB set
pymbar
Python implementation of the multistate Bennett acceptance ratio (MBAR)
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks