Search Results for "chemical"
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Showing 25 open source projects for "chemical"
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MongoDB Atlas runs apps anywhereMongoDB Atlas gives you the freedom to build and run modern applications anywhere—across AWS, Azure, and Google Cloud. With global availability in over 115 regions, Atlas lets you deploy close to your users, meet compliance needs, and scale with confidence across any geography.
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Multi-Entity Cloud Accounting Software for Growing BusinessesBuilt natively on the Microsoft Power Platform (Dynamics 365), Gravity delivers robust multi-entity financial management with seamless integration to Microsoft 365, Power BI, Teams + Copilot — no third-party add-ons required.
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Catalyst.jl
Chemical reaction network and systems biology interface
Catalyst.jl is a symbolic modeling package for analysis and high-performance simulation of chemical reaction networks. Catalyst defines symbolic ReactionSystems, which can be created programmatically or easily specified using Catalyst's domain-specific language (DSL). Leveraging ModelingToolkit and Symbolics.jl, Catalyst enables large-scale simulations through auto-vectorization and parallelism. Symbolic ReactionSystems can be used to generate ModelingToolkit-based models, allowing the easy simulation and parameter estimation of mass action ODE models, Chemical Langevin SDE models, stochastic chemical kinetics jump process models, and more. ... -
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TOPCEE
Python GUI tool for estimating plant CAPEX, OPEX, and profitability
TOPCEE (Toyese Oyegoke Process Cost & Economic Evaluator) is a GUI-based Python application designed to assist chemical engineers, researchers, and students in evaluating the profitability of chemical/process plants. The app calculates capital and operational expenditures (CAPEX & OPEX) and provides key profitability metrics such as: **ROI (Return on Investment) **IRR (Internal Rate of Return) **NPV (Net Present Value) **Payback Period (Discounted and Non-Discounted) **Benefit-Cost Ratios Users input plant-specific values like feedstock costs, operating time, product price, and equipment cost — and the tool generates real-time visualizations and results. ... -
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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 quantum chemistry programs. ...">
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luscus
molecular editor and viewer
...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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Securden Windows Privilege ManagerRemove local administrator rights on Windows servers and endpoints. Seamlessly elevate applications for standard users. Grant time-limited rights on-demand. Control application usage by remote employees through whitelisting and blacklisting.
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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... -
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Toxmatch
Exploring chemical similarity
Toxmatch is a flexible and user-friendly open-source software application that encodes several chemical similarity indices to facilitate the grouping of chemicals into categories and read-across. The core functionalities include the ability to compare datasets based on various structural and descriptor-based similarity indices as well as the means to calculate pair wise similarity between compounds or aggregated similarity of a compound to a set. -
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...hf5192 -) 3D elemental sensitive imaging using transmission X-ray microscopy, Analytical and Bioanalytical Chemistry, Volume 404, Issue 5, pp 1297-1301 (2012) http://link.springer.com/article/10.1007%2Fs00216-012-5818-9 -) Three-dimensional imaging of chemical phase transformations at the nanoscale with full-field transmission X-ray microscopy, Journal of Synchrotron Radiation, 18, 773-781. (2011) http://scripts.iucr.org/cgi-bin/paper?ie5055
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Avogadro
An intuitive molecular editor and visualization tool
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture. -
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Crygr
Compare and visualize charge densities from various file formats.
...Thanks to the cooperation with the author of Jana2006 Vaclav Petricek, the program supports also multipoles obtained by measurements on a diffractometer. With all those file formats available to it, it can compare and visualize the differences between various sources describing the same chemical structure. -
Get safely back to businessEquip your team with a simple safety inspection and observation app that anyone can learn in minutes, so you can get safely back to business from wherever you are.
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WebChemViewer
A simple program for sharing molecular structures with associated data
Sharing lists of molecular structures with associated chemical properties is a common task in computer-aided drug design and medicinal chemistry. WebChem Viewer is a simple, free, open-source program that generates HTML-formatted output that can be viewed in any modern web browser, on any operating system (including mobile), without requiring the installation of additional software. The output can also be easily incorporated into existing web pages. -
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ScreeningAssistant 2 is a modular software dedicated to perform various simple and advanced chemoinformatics analysis around chemical libraries.
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A GUI to calculate chemical compound characteristics along with their Neutron and X-Ray Scattering Length Densities. Comes as standalone package for Windows, Linux and MacOS (in the future).
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Free Organic Chemistry Analysis and Visualisation Tool; Chemical formula editor, calculation of threedimensional molecular structures, high-quality realtime rendering, ...
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MOPlot - visualization program for fast Molecular Orbitals Plotting (and other stuff - please, read the full description) from the outputs of the Gaussian 09-94, Molcas, Gamess/US, Firefly quantum chemical calculation packages.
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Science Lab Inventory & Order Management
Science Laboratory Inventory and Order Management System
Science Laboratory Inventory and Orders Management System: suitable for school's science laboratories to manage stored items (chemical and equipment) and adds a way to order these items on-line for science lessons and practical experiments. It's PHP/MySQL web application which needs to be installed in one server and runs in any client's browser with no modification at all. It's a multi-user system with different privileges. Demo is available at: http://sciencelabinv.sourceforge.net/demo/ -
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OpenOffice.org extension for creation and editing of chemical structures embedded into OOo documents
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Chemical Calculator that can calculate various aspects of compounds. The programs main features are: * Get information about an element * Calculate the amount of moles of an element * Calculate the Empirical and Molecular formulas of a compound
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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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Brabosphere is a multiplatform application with two main uses: a 3D molecular visualisation tool and a graphical frontend for the quantum chemical program BRABO.
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The JChemPaint Applet and Swing Application are Java programs for drawing 2D chemical structures like those found in most chemistry textbooks. It is based on the Chemistry Development Kit (cdk.sf.net). Downloads, tracker, and source code repository can be found on https://jchempaint.github.io
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The ISOTOPIC PATTERN CALCULATOR is a small linux tool for mass spectrometry. It calculates the isotopic distribution for a given chemical formula or peptide sequence. GIPS is a GUI Version of the Isotopic Pattern Calculator.
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A Java program to parse chemical names using IUPAC nomenclature. The output can be either a visualisation of the molecule, or in a form for other programs to use (e.g. CML).
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jVisualizer is a graphical tool to visualize and analyse first-order coppling patterns found in NMR-spectroscopy; additional you can type in chemical shifts from an experiment to calculate coupling constants
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