Hugo MacDermott-Opeskin's repositories
pytorch_geometric-feedstock
A conda-smithy repository for pytorch_geometric.
MDAKits
The MDAnalysis Toolkits Registry
cbang
C! (cbang) is a library of cross-platform C++ utilities.
ProLIF
Interaction Fingerprints for protein-ligand complexes and more
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
mctx
Monte Carlo tree search in JAX
highway
Performance-portable, length-agnostic SIMD with runtime dispatch
alchemiscale
protein-ligand alchemical free energy calculations via Folding@Home
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
dask-jobqueue
Deploy Dask on job schedulers like PBS, SLURM, and SGE
aizynthfinder
A tool for retrosynthetic planning
dask-cuda
Utilities for Dask and CUDA interactions
dask
Parallel computing with task scheduling
distributed
A distributed task scheduler for Dask
RUMENUFF
RUMENUFF
solvation_analysis-feedstock
A conda-smithy repository for solvation_analysis.
perses
Experiments with expanded ensembles to explore chemical space
fah-bench
Folding@home GPU benchmarking
pytng-feedstock
A conda-smithy repository for pytng.
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python