23 projects
RDKit
RDKit is an open-source cheminformatics and machine learning software toolkit that provides functionality for processing, analyzing, and manipulating chemical structures. It includes tools for 2D and 3D molecular operations, chemical fingerprinting, molecular descriptor calculation, substructure searching, and integration with popular data science frameworks.
Contributors
2,322
Organizations
347
Software value
$49M
OpenMM
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Contributors
1,362
Organizations
207
Software value
$40M
MDAnalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Contributors
1,188
Organizations
176
Software value
$4.8M
Open Babel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Contributors
888
Organizations
162
Software value
$17M
Rosetta
The Rosetta Bio-macromolecule modeling package.
Contributors
883
Organizations
23
Software value
$243M
Psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Contributors
807
Organizations
114
Software value
$29M
mzmine
mzmine source code repository
Contributors
802
Organizations
39
Software value
$13M
CP2K
Quantum chemistry and solid state physics software package
Contributors
642
Organizations
84
Software value
$39M
MDTraj
MDTraj is a Python library for manipulating molecular dynamics trajectories. It provides tools for loading, saving, and analyzing molecular dynamics simulations, with support for multiple file formats and efficient trajectory handling.
Contributors
640
Organizations
133
Software value
$1.9M
Avogadro 2
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Contributors
595
Organizations
75
Software value
$5.8M
gnina
A deep learning framework for molecular docking
Contributors
545
Organizations
77
Software value
$4.3M
Cantera
Chemical kinetics, thermodynamics, and transport tool suite
Contributors
399
Organizations
63
Software value
$8.2M
Reaction Mechanism Generator (RMG)
Reaction Mechanism Generator (RMG) is an open-source software tool for automatically generating detailed chemical kinetic mechanisms for modeling chemical reactions. It uses rate-based algorithm and fundamental chemical properties to predict the important reactions and species in a chemical system, producing comprehensive reaction networks for thermal chemistry.
Contributors
392
Organizations
28
Software value
$9.6M
3Dmol.js
3Dmol.js is a JavaScript library for molecular visualization that enables interactive 3D rendering of molecular structures directly in web browsers. It provides tools for displaying and manipulating molecular models with features like surface rendering, labels, and custom styling.
Contributors
369
Organizations
83
Software value
$12M
Chemistry Development Kit (CDK)
The Chemistry Development Kit (CDK) is an open-source Java library for cheminformatics and bioinformatics that provides tools for structural chemistry, molecular modeling, and chemical informatics. It enables developers and researchers to process chemical structures, perform calculations, and analyze molecular data.
Contributors
342
Organizations
59
Software value
$29M
NWChem
NWChem: Open Source High-Performance Computational Chemistry
Contributors
324
Organizations
43
Software value
$218M
HTMD
HTMD: Programming Environment for Molecular Discovery
Contributors
182
Organizations
23
Software value
$2.7M
MADNESS
MADNESS (Multiresolution ADaptive NumErical Scientific Simulation) is a high-performance computational chemistry framework that implements multiresolution analysis and adaptive mesh refinement for quantum chemistry calculations
Contributors
159
Organizations
30
Software value
$15M
molSimplify
molSimplify is a computational chemistry software toolkit for automated transition metal complex discovery and analysis. It provides tools for generating, manipulating and analyzing molecular structures with a focus on inorganic and organometallic compounds.
Contributors
157
Organizations
11
Software value
$4.9M
Clapeyron.jl
Clapeyron.jl is a thermodynamics modeling package for Julia that provides tools for calculating phase equilibria, physical properties, and equation of state modeling. It enables simulation and analysis of fluid mixtures and pure components using various thermodynamic models.
Contributors
141
Organizations
11
Software value
$4.9M
quacc
A quantum chemistry automation and computing framework that enables high-throughput computational chemistry workflows, providing tools for quantum calculations and materials science simulations
Contributors
91
Organizations
18
Software value
$1M
UCSF ChimeraX
UCSF ChimeraX is a molecular visualization program for the interactive exploration and analysis of molecular structures and related data. It is the next-generation version of UCSF Chimera, offering high-performance visualization and analysis of molecular structures, microscopy data, and other 3D data.
Contributors
78
Organizations
7
Software value
$19M
Galaxy Tools Project
:microscope::books: Galaxy Tool wrappers
This project hasn't been onboarded to LFX Insights.