Chemistry Software


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Chemistry Software

  • Take Our Survey. We Plant a Tree. Take Our Survey. We Plant a Tree. Icon
    Take Our Survey. We Plant a Tree. Icon

    In honor of Earth Day, HPCC Systems is committed to planting 10,000 new trees across our national forests.

    HPCC Systems is dedicated to the environment and is giving you the opportunity to take action and be a small part of a big impact. In partnership with the National Forest Foundation, HPCC Systems is growing and promoting awareness of environmental sustainability with their 10K Trees Challenge. The best time to plan a tree was 20 years ago. The second best time is now! Take our survey and take part in helping the environment.
  • Communicate & Connect with Ring Central's VoIP Solution Communicate & Connect with Ring Central's VoIP Solution Icon
    Communicate & Connect with Ring Central's VoIP Solution Icon

    Cloud Powered Business Phone System

    • Unrivaled value & reliability in one solution
    • Unlimited Calls/SMS/Conferencing/Fax
    • Trusted by 350,000+ Businesses
  • chethermo Icon


    Software for Introductory Chemical Engineering Thermodynamics

    Introductory Chemical Engineering Thermodynamics helps readers master the fundamentals of applied thermodynamics as practice today. The text is distinctive in making the molecular perspectives accessible at the introductory level and connecting properties with practical applications. This site distributes the software for the textbook. If you are a 'user', then you want to download the archive from 'Download' icon or the 'Files' link. If you want the latest version of a particular file, then use the 'Code' link and look in the 'trunk' folder for the main development and 'branches' for any side projects. Please note that the 'Files' releases are periodic, and that the 'Code' files may contain development files or code that is different from the 'Files' content.

    Downloads: 129 This Week Last Update: See Project
  • Avalon Cheminformatics Toolkit Icon

    Avalon Cheminformatics Toolkit

    Avalon Toolkit for SMILES-based cheminformatics services

    The Avalon Cheminformatics Toolkit contains tools to render and canonicalize SMILES and manipulate MOL file and related formats as well as structure fingerprinting.

  • RMG - Reaction Mechanism Generator Icon

    RMG - Reaction Mechanism Generator

    Notice: RMG-Java is no longer in active development. Please find the latest version written in Python at To see the website o the old Java version of RMG, visit RMG (Java version) is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react (currently limited to C, H, O, and S atoms).

  • GenX Icon


    GenX is a scientific program to refine x-ray refelcetivity, neutron reflectivity and surface x-ray diffraction data using the differential evolution algorithm. GenX is very modular and highly extensible and can be used as a general fitting program.

    Downloads: 104 This Week Last Update: See Project
  • RDKit Icon


    Open-Source Cheminformatics and Machine Learning

    A collection of cheminformatics and machine-learning software written in C++ and Python. NOTE: the RDKit source code and downloads are now in github: The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and similarity searches.

  • Identify and respond to threats before damage is done Identify and respond to threats before damage is done Icon
    Identify and respond to threats before damage is done Icon

    A SIEM that makes it easy to use logs for security, compliance, and troubleshooting.

    SolarWinds® Log & Event Manager (LEM) delivers comprehensive Security Information and Event Management (SIEM) capabilities in a highly affordable, easy-to-use, and quick-to-deploy virtual appliance. LEM provides the visibility, security, and control that IT professionals need to alert on and respond to security threats, and assist in meeting the regulatory compliance guidelines of HIPAA, PCI DSS, SOX, and more. Try it free for 30 days!
  • osra

    OSRA is a utility designed to convert graphical representations of chemical structures and reactions, as they appear in journal articles, patent documents, textbooks, trade magazines etc., into SMILES or SD file format- a computer recognizable molecular structure You can find links to the binary executables here:

  • GSim - tool for NMR spectroscopy Icon

    GSim - tool for NMR spectroscopy

    GSim - free software tool for visualisation and processing of experimental and simulated nuclear magnetic resonance (NMR) spectra.

  • Ocean Optics Sample Pack Icon

    Ocean Optics Sample Pack

    Sample code for Ocean Optics OmniDriver spectrometer device driver

    Sample code demonstrating how to use OmniDriver to drive Ocean Optics full range of spectrometers from C, C++, C#, Java, LabVIEW, Delphi, MATLAB and more.

    Downloads: 81 This Week Last Update: See Project
  • Chemitorium Icon


    Free Organic Chemistry Analysis and Visualisation Tool; Chemical formula editor, calculation of threedimensional molecular structures, high-quality realtime rendering, ...

  • ChemFormatter

    ChemFormatter is add-in program for Microsoft Office. ChemFormatter automatically applies font styles in a chemical document.

    Downloads: 72 This Week Last Update: See Project
  • Find out what (or who) is slowing down your network Find out what (or who) is slowing down your network Icon
    Find out what (or who) is slowing down your network Icon

    Get comprehensive network bandwidth analysis and performance monitoring with SolarWinds® Bandwidth Analyzer Pack.

    Network slow, but you don't know the cause? Use Bandwidth Analyzer Pack (BAP) to monitor and analyze network bandwidth performance and traffic patterns. With BAP, you can identify which users, applications, and protocols are consuming the most bandwidth. You can also monitor Wireless LAN Controller traffic to see what applications and clients are using your wireless network. Try it free for 30 days!
  • Insensitive Icon


    NMR spin dynamics simulation

    Insensitive (Incredible Nuclear Spin EvolutioN SImulation Tool Intended for Visual Education) is an application to simulate the NMR experiment based on the quantum mechanical density matrix formalism. It is available for Mac OS X 10.6 and above and iOS 5.1.1 and above. Please refer to the paper published in Concepts In Magnetic Resonance, 2011, 38A (2), 17-24.

    Downloads: 72 This Week Last Update: See Project
  • iterate

    Iterate is an implementation of the Bravais-lattice-finding algorithm from: Andrews and Bernstein, Acta Cryst. (1988). A44, 1009-1018 Lattices and Reduced Cells as Points in 6-Space and Selection of Bravais Lattice Type by Projections.

    Downloads: 68 This Week Last Update: See Project
  • SASfit Icon


    A program for fitting structural models to small angle scattering data

    SASfit has been written for analyzing and plotting small angle scattering data. It can calculate integral structural parameters like radius of gyration, scattering invariant, Porod constant. Furthermore it can fit size distributions together with several form factors including different structure factors. Additionally an algorithm has been implemented, which allows to simultaneously fit several scattering curves with a common set of (global) parameters. This last option is especially important in contrast variation experiments or measurements with polarised neutrons. The global fit helps to determine fit parameters unambiguously which by analysing a single curve would be otherwise strongly correlated. SASfit user guides: releases: code:

    Downloads: 66 This Week Last Update: See Project
  • QuteMol

    QuteMol is a real time, high quality molecular visualizer that offers an array of innovative visual effects. QuteMol aims at improving the clarity of rendered images and at offering a better understanding of the molecular 3D shape and spatial structure.

    Downloads: 65 This Week Last Update: See Project
  • spglib

    Spglib is a C-library written for finding crystal symmetry. Symmetry operation, space group, etc, can be obtained using this symmetry finder. It is easy to include this library to your code. For more information, See,

  • open enventory

    Web-based Electronic Laboratory Notebook (ELN) with integrated Chemical Inventory by the group of Prof. Goossen (TU Kaiserslautern, Germany), based on PHP/MySQL. Allows (sub-)structure search, reaction planning, management of spectra and literature.

  • Periodic Tables Package

    The Periodic Tables Package is an advanced suite of applications for both Windows and Linux that allow chemists and students alike to use the Periodic Table on their computers.

  • Scaffold Hunter Icon

    Scaffold Hunter

    Scaffold Hunter is a JAVA-based software tool for the analysis of structure-related biochemical data. It enables generation of and navigation in a scaffold tree hierarchy annotated with various data.

  • wxEWA for spectrum evaluation

    A multi-procedure, multi platform electron spectrum evaluation program, with special options for atomic physics and XPS/UPS spectroscopy.

    Downloads: 49 This Week Last Update: See Project
  • General Chemistry Lab Simulator

    GenChemLab is an OpenGL-based application intended to simulate several common general chemistry laboratory exercises.

  • J-ICE Icon


    J-ICE stands for Jmol interface for crystallographic and electronic properties. Is an extension of the powerful, platform independent molecular visualizer Jmol, towards crystallographic and electronic properties. More info will be given soon.

    Downloads: 45 This Week Last Update: See Project
  • Spectra processing and analysis tools Icon

    Spectra processing and analysis tools

    SpecTools - an OpenSource software package for quant. spectra analysis

    Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic-Ray Removal and Peak Fitting programmed in LabVIEW. Current version 1.1.0. Binaries and source available.

  • BioPPSy

    A biochemical property prediction system

    Computationally predicts the pharmacokinetic properties of drug candidates using Quantitative Structure Property Relationships (QSPR) modelling. Assembles a set of tools and databases for predicting the physical properties of small molecules. The program models a given property's dependence on a collection of molecular and structural descriptors using a training set of molecules. Neural networks and support vector regression are available, as well as linear models. The models generated by this analysis can then be used to predict the properties of compounds during the development of new and novel drugs. The program and its databases are all open-source.

    Downloads: 41 This Week Last Update: See Project
  • OpenGrowth

    OpenGrowth is a program which constructs de novo ligands for proteins.

    OpenGrowth is a research program which grows new ligands in proteins by connecting small organic fragments. The details can be found in the original publication "OpenGrowth: an automated and rational algorithm for finding new protein ligands" (J. Med. Chem., To use OpenGrowth, you will need and that can be found by clicking on the Files menu in the horizontal bar at the top ( OpenGrowthGUI, FOG2.0, and the 3Mer-Screen stand-alone can be found in To prepare new fragments you need and the scripts for MD simulations are in SMoG2016.tar.gz allows to compute a score with the newly developed function (J. Chem. Inf. Mod., For any questions, please send emails exclusively at

    Downloads: 41 This Week Last Update: See Project
  • freesteam Icon


    Open source steam property routines in C. Implements the IAPWS-IF97 steam tables from the International Association for the Properties of Water and Steam. Includes two-way property solvers and test suite. Can be used from C/C++, Fortran, Python, LabVIEW, Octave and ASCEND.

    Downloads: 41 This Week Last Update: See Project

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