hmacdope

Senior Software Scientist @asapdiscovery @choderalab

ASAP Discovery / @omsfMemorial Sloan Kettering Cancer Center

Pinned Repositories

asapdiscovery
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
Language:Python25 4 6161
alchemiscale
protein-ligand alchemical free energy calculations via Folding@Home
Language:Python00
distopia
trying out SSE instructions for faster distance calculations
Language:C++0 0 00
hmacdope.github.io
Language:Ruby0 1 00
mda-benchbot
Benchmarking bot for MDAnalysis
Language:TypeScript10
MDA-core-playground
Playground for developing Cythonized core datastructures for MDAnalysis
Language:C++10
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
Language:Python0 0 30
MDAnalysis.github.io
MDAnalysis home page mdanalysis.org as GitHub pages.
Language:CSS1 0 00
pytng
Python bindings for TNG file format
Language:C10
TmEnc_Flux
MD trajectories and analysis scripts for a forthcoming paper.
Language:Python10

hmacdope's Repositories

hmacdope/MDAnalysis.github.io
MDAnalysis home page mdanalysis.org as GitHub pages.
Language:CSS1 0 00
hmacdope/distopia
trying out SSE instructions for faster distance calculations
Language:C++0 0 00
hmacdope/hmacdope.github.io
Language:Ruby0 1 00
hmacdope/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
Language:Python0 0 30
hmacdope/asapdiscovery-feedstock
A conda-smithy repository for asapdiscovery.
hmacdope/asapdiscovery.github.io
Language:Jupyter Notebook0 0
hmacdope/cbang
C! (cbang) is a library of cross-platform C++ utilities.
Language:C++
hmacdope/conda-forge-hip-containers
Language:Dockerfile
hmacdope/conda-forge-pinning-feedstock
A conda-smithy repository for conda-forge-pinning.
hmacdope/crem
CReM: chemically reasonable mutations framework
hmacdope/dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
Language:Python
hmacdope/dgl-feedstock
A conda-smithy repository for dgl.
Language:Shell
hmacdope/distopia-feedstock
A conda-smithy repository for distopia.
hmacdope/drug-gym
Reinforcement learning environments for drug discovery
hmacdope/example_commit_workflow
Example minimal repo that runs a script and commits result to the repository
Language:Python
hmacdope/gufe
grand unified free energy by OpenFE
Language:Python
hmacdope/HIP
HIP: C++ Heterogeneous-Compute Interface for Portability
hmacdope/MDAKits
The MDAnalysis Toolkits Registry
Language:Python0 0
hmacdope/mdanalysis-feedstock
A conda-smithy repository for mdanalysis.
hmacdope/molbloom
Molecular bloom filter tool
Language:Python
hmacdope/mtenn
Modular Training and Evaluation of Neural Networks
Language:Python
hmacdope/Obfuscate
Guaranteed compile-time string literal obfuscation header-only library for C++14
hmacdope/openff-bespokefit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
hmacdope/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Language:C++
hmacdope/openmm-hip
hmacdope/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
hmacdope/pygifsicle
Python package wrapping the gifsicle library for editing and optimizing gifs.
hmacdope/pytorch_geometric-feedstock
A conda-smithy repository for pytorch_geometric.
hmacdope/solvation-analysis
A set of functions and analysis classes for solvation structure analysis
Language:Python0 0
hmacdope/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Language:Python