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allotropy

A Python library for converting instrument data into Allotrope Simple Model (ASM)

avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogadrodata

Repository for support data used by the Open Chemistry projects (including Avogadro 2)

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

bindgen

Binding generator for the chemfiles library

chemfiles

Modern library for chemistry file reading and writing

chemfiles.f03

Fortran binding to chemfiles

chemfiles.jl

Julia bindings to chemfiles

cipa

dataframes.jl

In-memory tabular data in Julia

ferricyanide

A simple molecular visualization platform designed for WASM

flux.jl

Relax! Flux is the ML library that doesn't make you tensor

iupac_formats

Modern build system for embedding IUPAC formats into C and C++ projects

lemon

A framework for rapidly mining structural information from the Protein Data Bank

libsvm.jl

LIBSVM bindings for Julia

mmtf-cpp

The pure c++ implementation of the MMTF API, decoder and encoder.

msgpack-c

MessagePack implementation for C and C++ / msgpack.org[C/C++]

openchemistry

Supermodule containing submodules and external project to build all components

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

pcmsolver

An API for the Polarizable Continuum Model

ranger

A Fast Implementation of Random Forests

stock_strats

tests-data

Test files for chemfiles

webgl-matrix

A lightweight matrix library targeting the use in rust-only WebGL applications in WASM