hmacdope

hmacdope's Stars

• t7morgen/misato-dataset

  Language:Jupyter Notebook14915

• google-research/tuning_playbook

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

  25.8k2.2k

• ROCm/rocBLAS

  Next generation BLAS implementation for ROCm platform

  Language:C++330153

• MorganCThomas/MolScore

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

  Language:Python11719

• google/tensorstore

  Library for reading and writing large multi-dimensional arrays.

  Language:C++1.3k118

• ACEsuit/GeomOpt.jl

  Geometry optimization interface

  Language:Julia1

• ci-lab-cz/streamd

  Automate MD associated calculations

  Language:Python207

• DrrDom/crem

  CReM: chemically reasonable mutations framework

  Language:Jupyter Notebook18937

• HigherOrderCO/Bend

  A massively parallel, high-level programming language

  Language:Rust16.7k412

• wiederm/constantph

  1

• Psivant/stormm

  Language:C++323

• lunamorrow/mda-openbabel-converter

  A package to convert between MDAnalysis and OpenBabel Objects

  Language:Python1

• wireviz/WireViz

  Easily document cables and wiring harnesses.

  Language:Python4.2k219

• RosettaCommons/PyRosetta.notebooks

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

  Language:Jupyter Notebook446145

• google-deepmind/penzai

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

  Language:Python1.5k45

• astral-sh/rye

  a Hassle-Free Python Experience

  Language:Rust12.2k426

• amcisaac/openff-forcefields-feedstock

  A conda-smithy repository for openff-forcefields.

  Language:Python1

• conda-forge/rdkit-feedstock

  A conda-smithy repository for rdkit.

  Language:Batchfile821

• openforcefield/alchemiscale-fah

  protocols and compute service for using alchemiscale with Folding@Home

  Language:Dockerfile2

• ijpulidos/fruitfly

  Utilities and CLI for molbloom filters

  Language:Python1

• asapdiscovery/choppa

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

  Language:HTML1

• openforcefield/yammbs

  Internal tool for benchmarking force fields

  Language:Python31

• whitead/molbloom

  Molecular bloom filter tool

  Language:Python10912

• fzakaria/shrinkwrap

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

  Language:Python15212

• qis/xorstr

  A simple constexpr string literal obfuscator.

  Language:C++10721

• adamyaxley/Obfuscate

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

  Language:C++1k167

• terminaldweller/mutator

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

  Language:C++7310

• fritzone/obfy

  A tiny C++ obfuscation framework

  Language:C++63299

• 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

  Language:HTML3114

• nteract/papermill

  📚 Parameterize, execute, and analyze notebooks

  Language:Python5.7k421