Open Source C Chemistry Software
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C Chemistry Software
View 108 business solutionsBrowse free open source C Chemistry Software and projects below. Use the toggles on the left to filter open source C Chemistry Software by OS, license, language, programming language, and project status.
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Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.
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luscus
molecular editor and viewer
Luscus is the program for graphical display and editing of molecular systems. The program allows fast and easy building and/or editing different molecular structures, up to several thousands of atoms large. Luscus can also visualize dipole moments, normal modes, molecular orbitals, electron densities and electrostatic potentials. In addition, simple geometrical objects can be rendered in order to point out a geometrical feature or a physical quantity. The program is developed as a graphical interface for MOLCAS program package, however it's adaptive nature makes possible using luscus with other computational program packages and chemical formats. If you use this program, please cite: G. Kovačević, V. Veryazov, J. Cheminformatics, 7 (2015) 1-10; DOI: 10.1186/s13321-015-0060-z -
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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. -
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The Sashimi project hosts the Trans-Proteomic Pipeline (TPP), a mature suite of tools for mass-spec (MS, MS/MS) based proteomics: statistical validation, quantitation, visualization, and converters from raw MS data to the open mzML/mzXML formats.
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Lightspeed golf course management softwareFrom tee sheet management, point of sale and payment processing to marketing, automation, reporting and more—Lightspeed is built for the pro shop, restaurant, back office, beverage cart and beyond.
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RasTop is a molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules based on the popular Rasmol software. The program is aimed at the rapid visualization and analysis of molecules.
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ASCEND is a modelling environment and solver for large or small systems of non-linear equations, for use in engineering, thermodynamics, chemistry, physics, mathematics and biology. Solvers for both steady and dynamic (NLA & DAE) problems, are provid
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This space is not maintained anymore. If you want to get the latest updates on fpocket refer to https://github.com/Discngine/fpocket. Fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level.
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mzMatch is a Java collection of small commandline tools specific for metabolomics MS data analysis. The tools are built on top of the PeakML core library, providing mass spectrometry specific functionality and access to the PeakML file format.
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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, http://spglib.sourceforge.net/
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Powerful cloud-based licensing solution designed for fast-growing software businesses.10Duke Enterprise is a cloud-based, scalable and flexible software licensing solution enabling software vendors to easily configure, manage and monetize the licenses they provide to their customers in real-time.
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atomes
Analysis, visualization, edition of 3D atomistic models
atomes is a Free (Open Source) cross-platform software licensed under the terms of the Affero GPL v3+ license. atomes is a toolbox developed to analyze, to visualize and to create/edit three-dimensional atomistic models. atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes: - Classical MD : DL-POLY and LAMMPS - ab-initio MD : CPMD and CP2K - QM-MM MD : CPMD and CP2K atomes is developed by Dr. Sébastien Le Roux, research engineer for the CNRS Dr. Sébastien Le Roux works at the Institut de Physique et Chimie des Matériaux de Strasbourg. -
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I.S.A.A.C.S. Interactive Structure Analysis of Amorphous and Crystalline Systems is a cross-platform software developed to analyze the structural characteristics of three-dimensional models built by computer simulations.
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NanoHive is a modular simulator used for modelling the physical world at a nanometer scale. The intended purpose of the simulator is to act as a tool for the study and development of nanotech entities. The project will also focus on the simulation of complex biological applications such as Targeted Drug Delivery by simulating nanowires, magnetic nanoparticles and others. Updates will follow from January 2017.
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Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling.
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IFEFFIT is a library and set of interactive programs for the analysis of x-ray absorption fine-structure (XAFS) data. IFEFFIT combines state-of-the-art analysis algorithms with graphical display of XAFS data, and general data manipulation. It can be
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ASALI
ASALI is an open-source code for chemical engineers
Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling chemical reactors has never been so easy. -
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EasyChem is designed to draw chemical molecules in an intuitive way, with a very high quality (designed for book-publishing). Exporting is done to various formats (PostScript, Fig, LaTeX, etc.) to help you integrate your drawing in any software you use.
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VASPMO
Visualization of wavefunctions calculated by VASP (New release: v0.41)
VASPMO aims at visualizing wavefunctions (or molecular orbitals) from VASP calculations. It reads VASP's output files PROCAR and CONTCAR, and exports an *.out file in Gaussian's output format, which can be visualized by many popular visualization tools, such as JMol, Molekel, Chemcraft, Gabedit and Molden, etc. These tools can further generate *.cube files, which can be visualized by an even wider range of softwares. 读入VASP计算得到的PROCAR和CONTCAR文件，输出Gaussian结果文件。该文件能够被常用的量子化学可视化软件（如Molekel、Chemcraft、Gabedit、Molden和JMol等）读取，进而绘制和观看体系的分子轨道。有些软件还能导出 cube文件（如Chemcraft和Molden等），从而又能被很多支持cube格式文件的可视化软件所识别。 -
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Charmol
Program for molecular graphics
Charmol is a cross-platform GUI/command-line based program for making high-quality pictures of molecular structures, nowadays working on Linux, MacOS and Windows. As output, it produces POV-Ray rendered images or files in VRML format. Charmol is capable of making pictures containing: - from small- to large-size molecules - more molecules together (different settings possible) - orbitals using molden and fchk files (GTO functions up to 'h' angular momentum supported) - surfaces using gaussian cube files (also color-mapped surfaces according to potential) - schematic representation of vibrations using arrows - user-defined arrows representing vectorial properties - measuring gauges - combinations of these features (more orbitals together, orbitals and arrows together etc.) Charmol allows for fine tuning of the final molecular design. -
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COMSPARI (COMparison of SPectral And Retention Information) is being developed to 1) visualize mass spectrometric data and, more importantly, to 2) visualize 2 sets of mass spectral data simultaneously in a format that easily allows for comparison.
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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. -
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psicode
An open-source quantum chemistry program package
PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models. -
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relax
Molecular dynamics by NMR data analysis
The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using anisotropic NMR parameters such as RDCs and PCSs, the investigation of stereochemistry in dynamic ensembles, and the analysis of relaxation dispersion data. -
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schur
Interactive Program For Calculating Properties Of Symmetric Functions
Schur is a standalone program for interactively calculating properties of Lie groups and symmetric functions. Schur has been designed to answer questions of relevance to a wide range of problems of interest to chemists, mathematicians, computer scientists,... -
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This project provides open software for working with analytical instrumentation data using the ASTM "ANDI" standard.
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CHIMP aims to provide a complete suite of tools for the investigation and modeling of chemical systems. It currently is able to parse chemical reaction mechanisms and run kinetic Monte Carlo simulations on the reacting system.
