Search Results for "chemical process"
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Showing 26 open source projects for "chemical process"
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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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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. -
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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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PyRx - Virtual Screening Tool
Virtual Screening software for Computational Drug Discovery
PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process - from data preparation to job submission and analysis of the results. While it is true that there is no magic button in the drug discovery process, PyRx includes docking wizard with easy-to-use user interface which makes 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. ... -
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Chem-Parser
Molecule Sketcher and Immediate Parser to Excel, .SMI and 3D SDF
Chem-Parser is an intuitive and efficient utility designed to streamline the data curation process for QSAR (Quantitative Structure–Activity Relationship) modeling and cheminformatics workflows. This versatile tool allows users to draw chemical structures, parse multiple SMILES strings, and automatically populate a structured table with associated compound names and custom-defined value tags such as biological activity or physicochemical properties. -
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CFDTool - CFD & OpenFOAM GUI Toolbox
CFDTool - Easy to Use Computational Fluid Dynamics (CFD) Toolbox
CFDTool - "CFD Simulation Made Easy" CFDTool is a fluid dynamics toolbox for modeling and simulation of flows with coupled heat transfer. Based on FEATool Multiphysics (https://www.featool.com), CFDTool is specifically designed to make advanced fluid mechanics and heat transfer simulations both easy and enjoyable. - Completely stand-alone and cross-platform self-contained toolbox - Optionally use as MATLAB Add-On toolbox - Fully integrated and easy to use MATLAB GUI - Modeling and... -
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CPARAM
Calculator for Structural Parameters of Armchair-type Nanotubes.
...The program works for one or more chemical species present in the structure. It is implemented to run in both Linux and MS Windows command-line interfaces, without the need for the user to employ any visualization software to manually specify each atom delimiting the distance. Preliminary versions of this program have been used to obtain results published in indexed journals. -
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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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Numerics for Chemical Engineering
Numerical models for chemical and process engineering
NCE Calculation Framework is a library of routines, models and data applicable to chemical and process engineering calculations, written in Java. -- NEW -- www.chesolver.com *ONLINE CALCULATORS*. A set of solvers to perform calculations consistently on any device, from smart-phone to desktop. The project includes the following ready to use software all based on the same core library: * Online Calculators at www.chesolver.com * Extensions for Libreoffice/Openoffice Calc spreadsheet: - NCE: https://extensions.libreoffice.org/extensions/nce - NCE-Units: https://extensions.libreoffice.org/extensions/nce-units Check out also our video channel: https://www.youtube.com/channel/UCt2EGdw33k2u19PnZAi8YJA -
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OpSim - Open Source Process Simulator
An open source process simulator
**19-OCT-2017 PROJECT MOVED TO GITHUB** OpSim is an open source Chemical Engineering Process Simulator with a user friendly drag-and-drop graphical user interface (GUI) and an underlying high performance simulation engine. -
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MUSE
A Multi-algorithm Collaborative Structure-prediction Environment
...After introduced the competition in all the evolutionary and variation operators, the evolution of the crystal population and the choice of the operators are self-adaptive automatically, i.e. the crystal population undergoes the self-adaptive evolution process. So, it can very effectively predict the material's stable and metastable structures under certain conditions only provided the chemical information of the material. Its success rate is almost 100%. -
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AutoGrow
AutoGrow 3.1 is an evolutionary algorithm that optimizes candidate lig
IMPORTANT NOTE: The latest version of AutoGrow (v4) can be found at http://git.durrantlab.com/jdurrant/autogrow4 More information about the older version posted here on SourceForge can be found at http://autogrow.ucsd.edu AutoGrow 3.1 is an evolutionary algorithm that optimizes candidate ligands for predicted binding affinity and other druglike properties. Though no substitute for the medicinal chemist, AutoGrow attempts to introduce some chemical intuition into the automated optimization process. By carefully crafting chemically feasible druglike molecules, we hope that AutoGrow 3.1 will help supplement the chemist's efforts. -
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Advanced Simulation Library
Free multiphysics simulation software package
...The engine is hidden entirely behind C++ classes, so that no OpenCL knowledge is required from application programmers. ASL can be utilized to model various coupled physical and chemical phenomena and employed in a multitude of fields: computational fluid dynamics, virtual sensing, industrial process data validation and reconciliation, image-guided surgery, computer-aided engineering, high-performance scientific computing, etc.. -
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MineralBioavailabilityUtility
DLL for stochastic simulation of Minerals (Iron, Calcium and Zinc)
This is a library (DLL) for Mineral Bioavailability Utility for optimization and generating chemical results and gives the output of data such as Iron, Calcium and Zinc. On the other hand, even when the data set consists of precise measurements, some methods introduce randomness into the search-process to accelerate progress. -
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ViennaTS
The Vienna Topography Simulator
...At its core is the Level Set framework, allowing for an implicit surface description of material surfaces and interfaces. Within this framework models for geometry manipulation such as boolean operations and chemical mechanical planarization have been implemented. The tool supports several etching and deposition models, essential for the understanding of process-induced phenomena in micro- and nanoelectronics. The model support includes but is not limited to silicon etching in SF6/O2 and HBr/O2 plasmas, silicon dioxide etching in CF4 plasma, anisotropic wet etching of silicon, CFx polymer deposition on silicon, as well as several adaptable deposition models. ... -
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pychemqt
Chemical Engineering process simulations program
pychemqt is a software for simulate units operations in Chemical Engineering -
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piv_clustering
structural clustering of atomic trajectories based on PIV
This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. The approach is general and the definition of PIV only requires to specify the range of interatomic distances that is relevant for the process under study. ... -
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The CAPE-OPEN wizard is a collection of Object Pascal classes that implements (some of) the interfaces defined by the CO-LaN. The CAPE-OPEN standard is intended to be a standard used for user written plug-ins in chemical process simulators.
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amici
AMICI enables real-time execution of cyber-physical models (Simulink)
AMICI, the Assessment platform for Multiple Interdependent Critical Infrastructures, simplifies and boosts experimentation with cyber-physical systems. AMICI enables the real-time execution of physical process models developed in Matlab Simulink, in a way that they can interact with real cyber systems, e.g., ad-hoc software or even real malware. The simulated physical models may come from a wide range of domains, e.g., power generation, power transmission, railway transportation, chemical processes. AMICI includes two main software units that have been developed in C# (Windows) and have been ported on Unix-based systems with the help of the Mono platform. ... -
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Cantharella
Pharmacochemical database of natural substances
The information system (IS) “Cantharella: Pharmacochemical database of natural substances” share and sustain pharmacochemical data of all organisms collected for the study of their natural substances, with a controlled access via internet. -
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Run-time libraries to support the Kitchen Sink, an all-purpose chemical process control board, based on the Atmel AVR ATmega1280 chip, using the Arduino core libraries.
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The CheckCML project is a collection of modules for the production and checking of chemical experimental data represented as CML. The core CheckCML library provides classes for the checking process; tools such as OscarData allow for the production of CML
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This is a Java Swing based Chemical Mixing Manufacturing System. This system consisted of three main modules, a sub inventory system, a manufacturing process system, and a report system. We used Eclispe 3.1, Hibernate and MYSQL tools.
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...GnuPinch can calculate heat exchanger networks (HEN) with minimum energy requeriments and minimum cost. It also can calculate other parameters of the pinch analysis of a chemical process.
