Showing 192 open source projects for "chemical engineering"

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  • 1

    Chemical Trajectory Analyzer

    A software package for processing and analyzing chemical trajectories

    .... Chem. Theory Comput. 11 (2015), 2517-2524 L.C.Kröger, W.A.Kopp, M.Döntgen, K.Leonhard, "Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations", J. Chem. Theory Comput. 13 (2017), 3955-3960 M.Döntgen, F.Schmalz, W.A.Kopp, L.C.Kröger, K.Leonhard, "Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations", J. Chem. Inf. Model. 58 (2018), 1343-1355 Check the Wiki for bug reports and fixes.
    Downloads: 21 This Week
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  • 2
    PyRx - Virtual Screening Tool

    PyRx - Virtual Screening Tool

    Virtual Screening software for Computational Drug Discovery

    ... it a valuable tool for Computer-Aided Drug Design. PyRx also includes chemical spreadsheet-like functionality and powerful visualization engine that are essential for Rational Drug Design. Please visits PyRx home page to learn more about PyRx and watch videos on how to use it.
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    Downloads: 5,338 This Week
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  • 3
    DWSIM - Open Source Process Simulator

    DWSIM - Open Source Process Simulator

    Simulate chemical processes using advanced thermodynamic models

    DWSIM is an open source, CAPE-OPEN compliant chemical process simulator for Windows, Linux and macOS systems. Written in VB.NET and C#, DWSIM features a comprehensive set of unit operations, advanced thermodynamic models, support for reacting systems, petroleum characterization tools and a fully-featured graphical interface. DWSIM Pro is a commercial sibling of DWSIM built on top of open-source software. It offers extended features, comes with private support, and is accessible in the cloud...
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    Downloads: 2,034 This Week
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  • 4
    Jmol

    Jmol

    An interactive viewer for three-dimensional chemical structures.

    Over 1,000,000 page views per month. Jmol/JSmol is a molecular viewer for 3D chemical structures that runs in four independent modes: an HTML5-only web application utilizing jQuery, a Java applet, a stand-alone Java program (Jmol.jar), and a "headless" server-side component (JmolData.jar). Jmol can read many file types, including PDB, CIF, SDF, MOL, PyMOL PSE files, and Spartan files, as well as output from Gaussian, GAMESS, MOPAC, VASP, CRYSTAL, CASTEP, QuantumEspresso, VMD, and many other...
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    Downloads: 1,351 This Week
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  • 5
    The Chemistry Development Kit
    The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java. The main home page of the CDK is now at: http://cdk.github.io
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    Downloads: 57 This Week
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  • 6
    Molsketch

    Molsketch

    2D molecule editor

    Molsketch is a 2D molecular editing tool. Its goal is to help you draw molecules quick and easily. Of course you're creation can be exported afterwards in high quality in a number of vector and bitmap formats.
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    Downloads: 37 This Week
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  • 7
    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: https://sourceforge.net/p/osra/wiki/Download/
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    Downloads: 19 This Week
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  • 8
    AMBIT:Chemical Structure DB&Web Service

    AMBIT:Chemical Structure DB&Web Service

    Chemical structures database & machine learning with web services API

    AMBIT offers a cheminformatics data management for chemical substances, structures and nanomaterials. Flexible structure, similarity and study queries storage, descriptor calculation and predictive models building via REST web services.User interface for creating read across assessment and generating reports, aligned with regulatory and industrial requirements. Command line applications also available. Integration with third party tools and databases.
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    Downloads: 21 This Week
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  • 9
    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.
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    Downloads: 18 This Week
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  • 10
    CEA Simplified

    CEA Simplified

    tkinter wrapper for NASA CEA focused in rocket chemistry explanations

    CEA Simplified is a GUI for a released version of NASA's CEA program from the 1970s. It is similar to the rocketCEA library for python or the ProPEP GUIs in that it attempts to provide an updated tool for using the same underlying software, but it is more focused on being beginner friendly.
    Downloads: 14 This Week
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  • 11
    ASALI

    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.
    Downloads: 9 This Week
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  • 12
    Argo

    Argo

    ARGO is a program for analysis of electronic structure calculations

    The `Argo' program draws its name from ancient Greek, referencing the vessel of the same name commissioned for Jason's renowned Argonauts expedition. This choice symbolizes the pursuit of making the best use of quantum chemical calculation results. ARGO facilitates the analysis of results obtained from quantum chemistry codes, specifically Gaussian. This task is achieved through a set of Python scripts. Our code is freely available throughout the academic community with the ambition to be used...
    Downloads: 0 This Week
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  • 13
    CVSimPlus

    CVSimPlus

    Cyclic Voltammetry Simulation Program for Research

    This a cyclic voltammetry (CV) program created for teaching CV undergraduate chemistry students and research. It can be downloaded and from https://sites.google.com/site/keramidasscientificsoftware/cvsim. CVSim uses either implicit or RK4 methods to simulate diffusion. Development of new methods to accurate simulate the diffusion is under way. A lot of time has been invested and will be on making the simulation of CV as more accurate as possible. The results at the moment for CV are...
    Downloads: 7 This Week
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  • 14

    OpenVigil

    Open pharmacovigilance data extraction, mining and analysis tool

    ... or reporting odds ratios) and export to spreadsheets programs like Microsoft Excel or statistics programs like R. OpenVigil 1 operates on raw data, OpenVigil 2 on cleaned data (using drugbank.ca and drugs@FDA), OpenVigilFDA uses the official FDA online API. OpenVigil 2 supports query for ATC codes or certain chemical moieties. Other tools of the OpenVigil project include a calculator for measurements of disproportionality for a 2x2 contingency table and a drugname mapper using RxNorm.
    Downloads: 7 This Week
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  • 15
    ChemicalA

    ChemicalA

    A small tool for chemists and chemistry amateurs

    A very simple program. For balancing chemical equations and for converting units (Temperature, Weight, Pressure, Volume, Radiation, etc). It is coded with Qt Creator For Win 64 bit and Linux 64 bit, using Qt lib. I am working on a Linux version. I have tested it with Kubuntu 18.04 and 20.10 and OpenSUSE Tumbleweed. It is 64 bit. I compiled with Qt Creator. Best of all, I provide the source code and ALSO THE EXECUTABLE FOR LINUX! -Tested with Kubuntu 18.04, 20.10, 22.04 -Tested with OpenSUSE...
    Downloads: 5 This Week
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  • 16
    FEATool Multiphysics MATLAB FEM Toolbox

    FEATool Multiphysics MATLAB FEM Toolbox

    FEATool Multiphysics is an easy to use MATLAB FEM Simulation Toolbox

    ... and pre-processing, automatic mesh generation, solvers, and postprocessing, FEATool enables large scale dynamical models and physics simulations to be set up and solved easily and quickly directly in the FEATool MATLAB GUI. Multiphysics and multi-simulation also allows for fully coupled fluid flow, heat transfer, chemical transport, electromagnetics, and fluid-structure interaction simulations.
    Downloads: 2 This Week
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  • 17
    TheoDORE

    TheoDORE

    Theoretical Density, Orbital Relaxation and Exciton analysis

    The TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis) package is a general purpose program suite for the analysis of excited states obtained from quantum chemical excited state calculations. Wavefunction analysis is based on state and transition density matrices, which provides a unified formalism applicable independent of the wavefunction model. TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used for a wide...
    Downloads: 2 This Week
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  • 18
    Aestel

    Aestel

    Applications for data management

    "Information is data in action", and, consequently, having good quality data is essential. The AESTEL package contains two highly configurable applications for data management: A data loader and a reporting application, i.e. DataLoader and AEREA, respectively. The data loader application applies user-defined instructions to validate, process and load data. The reporting application provides a query builder and spreadsheet template designer. Both applications work with any relational data...
    Downloads: 0 This Week
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  • 19
    Toxtree: Toxic Hazard Estimation

    Toxtree: Toxic Hazard Estimation

    Toxicity prediction for chemical compounds

    A GUI application which estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules: -Cramer rules (oral toxicity) -Toxicity mode of action via Verhaar scheme -Skin irritation and Eye irritation prediction -Benigni / Bossa rulebase for mutagenicity and carcinogenicity prediction -START biodegradation and persistence prediction -Skin sensitisation reactivity domain -Kroes TTC Decision tree -SMARTCyp - Cytochrome P450-Mediated Drug...
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    Downloads: 286 This Week
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  • 20
    luscus

    luscus

    molecular editor and viewer

    ... 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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    Downloads: 22 This Week
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  • 21

    dualword-chem

    chemical viewer

    chemical viewer written in C++ (Qt, RDKit) Source code: http://github.com/dualword/dualword-chem
    Downloads: 0 This Week
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  • 22
    'isotope' is a small command-line utility to calculate the isotope pattern for a given chemical formula. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.
    Downloads: 0 This Week
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  • 23
    MesoRD is a stochastic and deterministic simulator of coupled chemical reactions and diffusions in space.
    Downloads: 3 This Week
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  • 24
    chethermo

    chethermo

    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...
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    Downloads: 16 This Week
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  • 25
    Chemical Equation Balancer

    Chemical Equation Balancer

    Balances Chemical Equation

    Balances any complex chemical equation easily. Version: v 1.0 and v 2.0 both are available.
    Downloads: 0 This Week
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