hmacdope
Senior Software Scientist @asapdiscovery @choderalab
ASAP Discovery / @omsfMemorial Sloan Kettering Cancer Center
hmacdope's Stars
lunamorrow/mda-openbabel-converter
A package to convert between MDAnalysis and OpenBabel Objects
wireviz/WireViz
Easily document cables and wiring harnesses.
RosettaCommons/PyRosetta.notebooks
Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design
google-deepmind/penzai
A JAX research toolkit for building, editing, and visualizing neural networks.
astral-sh/rye
a Hassle-Free Python Experience
amcisaac/openff-forcefields-feedstock
A conda-smithy repository for openff-forcefields.
conda-forge/rdkit-feedstock
A conda-smithy repository for rdkit.
OpenFreeEnergy/alchemiscale-fah
protocols and compute service for using alchemiscale with Folding@Home
ijpulidos/fruitfly
Utilities and CLI for molbloom filters
asapdiscovery/choppa
Integrated mutational and structural biology data into a concerted HTML view.
openforcefield/yammbs
Internal tool for benchmarking force fields
whitead/molbloom
Molecular bloom filter tool
fzakaria/shrinkwrap
A tool that embosses the needed dependencies on the top level executable
qis/xorstr
A simple constexpr string literal obfuscator.
adamyaxley/Obfuscate
Guaranteed compile-time string literal obfuscation header-only library for C++14
terminaldweller/mutator
mutator is an experimental suite of tools aimed at analysis and automation of C/C++ code development
fritzone/obfy
A tiny C++ obfuscation framework
ncats/ncats-adme
The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.nih.gov/adme/home
nteract/papermill
📚 Parameterize, execute, and analyze notebooks
jsvine/nbexec
A dead-simple tool for executing Jupyter notebooks from the command line.
FoldingAtHome/fah-client-bastet
Folding@home client, code named Bastet
google/gemma.cpp
lightweight, standalone C++ inference engine for Google's Gemma models.
OpenFreeEnergy/konnektor
Algorithms for various Network Layouts and Tooling for planning FE Calculations
CauldronDevelopmentLLC/cbang
C! (cbang) is a library for cross-platform C++ development.
choderalab/harbor
A home for docking evaluation and assessment
anderskm/gputil
A Python module for getting the GPU status from NVIDA GPUs using nvidia-smi programmically in Python
mosaicml/streaming
A Data Streaming Library for Efficient Neural Network Training
jbloomlab/SARS2-mut-fitness
Observed substitution counts of SARS-CoV-2 compared to those expected under the mutation rates
openforcefield/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
LDeakin/zarrs
A rust library for the Zarr storage format for multidimensional arrays and metadata