picodase
Designing new enzymes with physical chemistry and machine learning
University of Washington, DiMaio labSeattle, WA
picodase's Stars
torvalds/linux
Linux kernel source tree
ankitects/anki
Anki's shared backend and web components, and the Qt frontend
rougier/scientific-visualization-book
An open access book on scientific visualization using python and matplotlib
zotero/zotero
Zotero is a free, easy-to-use tool to help you collect, organize, annotate, cite, and share your research sources.
srush/GPU-Puzzles
Solve puzzles. Learn CUDA.
org-roam/org-roam
Rudimentary Roam replica with Org-mode
charlesq34/pointnet
PointNet: Deep Learning on Point Sets for 3D Classification and Segmentation
gillescastel/latex-snippets
Vim + LaTeX snippets setup
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
benjjneb/dada2
Accurate sample inference from amplicon data with single nucleotide resolution
SINGROUP/dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
libAtoms/QUIP
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
lakesare/memcode
Spaced-repetition: with real formatting.
egh/zotxt
zotxt: a Zotero extension for text
DanWBR/dwsim
DWSIM is a Steady-State and Dynamic Sequential Modular Chemical Process Simulator for Windows, Linux and macOS.
egh/zotxt-emacs
gnina/libmolgrid
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
openpathsampling/openpathsampling
An open source Python framework for transition interface and path sampling calculations.
facebookresearch/protein-ebm
Energy-based models for atomic-resolution protein conformations
drorlab/DIPS
Database of Interacting Protein Structures (DIPS)
psipred/protein-vae
Variational autoencoder for protein sequences - add metal binding sites and generate sequences for novel topologies
kylelutz/chemkit
A C++ library for molecular modelling, cheminformatics and molecular visualization.
donaldlab/OSPREY3
Open Source Protein REdesign for You v3
jmsolano/denstoolkit
DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also includes programs to analyze the topology of ρ. More information can be found in https://sites.google.com/site/jmsolanoalt/home/software/denstoolkit.
matthew-hennefarth/CPET
Analyze classical electric fields within chemical structures
yamatolab/current-calculations-for-proteins
alexandrova-lab-ucla/ML_QTAIM
picodase/bioicons
A library of free open source icons for science illustrations in biology and chemistry
srk/molgraph
Python module for parsing and manipulation of molecular graphs as defined by QTAIM
zyth0s/eyeofsauron
A molecular visualizer for QTAIM/IQA and emergent scalar fields topology.