hmacdope

followers

following

stars

ASAP Discovery / @omsf

Memorial Sloan Kettering Cancer Center

https://hmacdope.github.io/

@hugomacdermott

Organizations

MDAnalysis

Hugo MacDermott-Opeskin's starred repositories

tuning_playbook

A playbook for systematically maximizing the performance of deep learning models.

NOASSERTION25915 282 39

Bend

A massively parallel, high-level programming language

Language:RustApache-2.016872 93 199

rye

a Hassle-Free Python Experience

Language:RustMIT12793 59 576

papermill

📚 Parameterize, execute, and analyze notebooks

Language:PythonBSD-3-Clause5727 88 398

WireViz

Easily document cables and wiring harnesses.

Language:PythonGPL-3.04238 74 258

penzai

A JAX research toolkit for building, editing, and visualizing neural networks.

Language:PythonApache-2.01566 18 12

tensorstore

Library for reading and writing large multi-dimensional arrays.

Language:C++NOASSERTION1323 28 135

Obfuscate

Guaranteed compile-time string literal obfuscation header-only library for C++14

Language:C++Unlicense1015 21 23

obfy

A tiny C++ obfuscation framework

Language:C++MIT630 16 18

PyRosetta.notebooks

Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

Language:Jupyter NotebookMIT450 334 33

rocBLAS

Next generation BLAS implementation for ROCm platform

Language:C++NOASSERTION330 59 152

crem

CReM: chemically reasonable mutations framework

Language:Jupyter NotebookBSD-3-Clause191 7 21

shrinkwrap

A tool that embosses the needed dependencies on the top level executable

Language:PythonMIT156 80

misato-dataset

Language:Jupyter NotebookLGPL-2.1150 2 6

MolScore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

Language:PythonMIT123 2 10

xorstr

A simple constexpr string literal obfuscator.

Language:C++BSD-3-Clause109 20

molbloom

Molecular bloom filter tool

Language:PythonMIT109 2 10

mutator

mutator is an experimental suite of tools aimed at analysis and automation of C/C++ code development

Language:C++GPL-3.074 6 57

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

Language:HTML32 18 22

stormm

Language:C++32 3 1

streamd

Automate MD associated calculations

Language:PythonMIT21 2 7

rdkit-feedstock

A conda-smithy repository for rdkit.

Language:BatchfileBSD-3-Clause8 7 34

yammbs

Internal tool for benchmarking force fields

Language:PythonMIT3 20 13

alchemiscale-fah

protocols and compute service for using alchemiscale with Folding@Home

Language:DockerfileMIT2 8 6

GeomOpt.jl

Geometry optimization interface

Language:JuliaMIT100

openff-forcefields-feedstock

A conda-smithy repository for openff-forcefields.

Language:PythonBSD-3-Clause100

choppa

Integrated mutational and structural biology data into a concerted HTML view.

Language:HTMLMIT1 2 28

fruitfly

Utilities and CLI for molbloom filters

Language:PythonMIT100

mda-openbabel-converter

A package to convert between MDAnalysis and OpenBabel Objects

Language:PythonMIT100

constantph

MIT1 10