Search Results for "chemical"
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Showing 268 open source projects for "chemical"
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HubSpot is an AI-powered customer platform with all the software, integrations, and resources you need to connect your marketing, sales, and customer service. HubSpot's connected platform enables you to grow your business faster by focusing on what matters most: your customers.
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
...", J. 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. -
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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... -
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Obsidian TikZJax
Render LaTeX and TikZ diagrams in your notes
A plugin for Obsidian that lets you render LaTeX and TikZ diagrams in your notes. You can render graphs, figures, circuits, chemical diagrams, commutative diagrams, and more. -
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Kubermatic Kubernetes Platform
The Central Kubernetes Management Platform For Any Infrastructure
Kubermatic Kubernetes Platform is in an open source project to centrally manage the global automation of thousands of Kubernetes clusters across multicloud, on-prem and edge with unparalleled density and resilience. Kubermatic Kubernetes Platform Community Edition (CE) is available freely under the Apache License, Version 2.0. Kubermatic Kubernetes Platform Enterprise Edition (EE) includes premium features that are most useful for organizations with large-scale Kubernetes installations with... -
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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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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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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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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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CSS offers a full stack of financial management tools and technology platforms for originations, credit granting, revenue cycle management, billing, collections, legal and portfolio management that work as independent systems or collectively as a turn-key enterprise financial ecosystem.
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This program computes Density Derived Electrostatic and Chemical (DDEC) net atomic charges and atomic multipoles for periodic and nonperiodic systems. These chemically meaningful net atomic charges approximately reproduce the electrostatic potential.
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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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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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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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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. -
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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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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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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. -
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QuMuLuS++
A quantum chemical code based on wave functions and pseudopotentials.
What is QuMuLuS++? QuMuLuS++ is an open source quantum chemical program, i. e., a program for the computation of molecular properties with quantum chemical models. How do I obtain a copy of the code? hg clone http://hg.code.sf.net/p/qumulus/code qumulus-code How do I install the code? Installing the code for the first time, follow the description given in the INSTALL file in the source directory. How do I update the code? The code is updated regularly. For how to update... -
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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... -
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navmol-ch
A fork of the navmol (https://sourceforge.net/projects/navmol/)
NavMol with practical improvements, the addition of menus, the support of Mandarin, the addition of the text-to-speech, the implementation of the interrupt function of speech, and the full internationalization of text, easier and more convenient to be used. -
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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... -
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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... -
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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... -
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HMI SCADA for C/C++
HMI - SCADA Graphics Visualization Source Code Solution For C/C++
... Graphics for software developers more than 40 countries around the world!" E-XD++ real - time visualization graphics system is the best choice for building any kind of HMI & SCADA based industrial configuration software, simulation systems software, coal, petroleum software, chemical, building and other industries software. It's more modular, easier to maintain, and ships with all complete source codes. There are already more than 1,000 companies around the world. -
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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...