hmacdope Goto Github PK

abaumanii_martini_membrane

ai-ml-applications-on-gadi_parallel-python

aizynthfinder

A tool for retrosynthetic planning

alchemiscale

protein-ligand alchemical free energy calculations via Folding@Home

alchemistry_lab

Free energy of solvation of toluene computational alchemistry practical lab

carbamide_uncouplers

Supplementary data

cbang

C! (cbang) is a library of cross-platform C++ utilities.

cmake-modules

Additional CMake functionality. Most of the modules are from Ryan Pavlik (https://github.com/rpavlik/cmake-modules)

conda-forge-hip-containers

conda-forge-pinning-feedstock

A conda-smithy repository for conda-forge-pinning.

dask

Parallel computing with task scheduling

dask-cuda

Utilities for Dask and CUDA interactions

dask-jobqueue

Deploy Dask on job schedulers like PBS, SLURM, and SGE

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

dgl-feedstock

A conda-smithy repository for dgl.

distance_array_wrapper

distopia

trying out SSE instructions for faster distance calculations

distopia-feedstock

A conda-smithy repository for distopia.

distopia2

Faster distance calculations for the year 2022

distributed

A distributed task scheduler for Dask

docker_example

drug-gym

Reinforcement learning environments for drug discovery

epithelial_membrane

Supplementary data files for "A Computational Model Replicating the Lipid Composition of a Human Epithelial Plasma Membrane "

example_commit_workflow

Example minimal repo that runs a script and commits result to the repository

fah-bench

Folding@home GPU benchmarking

fah-gpu-species

fatty-acid-aryl-urea-qc-data

SI for fatty acid aryl urea paper

git-novice

Version Control with Git

gufe

grand unified free energy by OpenFE

highway

Performance-portable, length-agnostic SIMD with runtime dispatch