Search Results for "python reaction"
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Showing 10 open source projects for "python reaction"
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
ChemTraYzer creates reaction models from molecular dynamics simulations. It's available as open software (MIT license). Please find a full description @ https://www.ltt.rwth-aachen.de/cms/LTT/Forschung/Forschung-am-LTT/Model-Based-Fuel-Design/Aktuelle-Projekte/~kqbf/ChemTraYzer/lidx/1 M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail, K.Leonhard, "Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics... -
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ChemCrow
Chemcrow
ChemCrow is an AI-powered framework designed to assist in chemical research and discovery. It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development. -
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CivitAI-Post-Tracker
A local self-hosted tracker for CivitAI post analytics.
A Windows-first local desktop app for tracking CivitAI post performance, collection activity, CSV snapshots, and a generated HTML dashboard. The app keeps its runtime data on your machine. It can run from source or as a portable PyInstaller EXE build. ## Unofficial Tool And Platform Terms CivitAI Tracker is an unofficial community tool. It is not affiliated with, endorsed by, or supported by CivitAI. The app is intended for local personal analytics for a user's own CivitAI... -
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FEATool Multiphysics - FEA & CFD Toolbox
FEATool Multiphysics is an easy-to-use FEA and CFD Simulation Toolbox
FEATool Multiphysics (https://www.featool.com) is a fully integrated toolbox for computer aided engineering CAE, finite element analysis & fluid dynamics simulations. With a very easy-to-use GUI, anyone is now able to quickly set up and perform large scale dynamical and complex engineering physics simulations, with coupled fluid flow, heat transfer, structural mechanics, chemical transport, and electromagnetics effects, without having to learn complex programming. In addition to... -
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MEpathGUI
Reaction pathway diagram maker GUI
Python-based GUI for plotting minimum energy reaction pathway graphs. -
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Catalyst
Accelerated deep learning R&D
...Catalyst is focused on reproducibility, rapid experimentation, and codebase reuse so you can break the cycle of writing another regular train loop and make something totally new. Catalyst is compatible with Python 3.6+. PyTorch 1.1+, and has been tested on Ubuntu 16.04/18.04/20.04, macOS 10.15, Windows 10 and Windows Subsystem for Linux. It's part of the PyTorch Ecosystem, as well as the Catalyst Ecosystem which includes Alchemy (experiments logging & visualization) and Reaction (convenient deep learning models serving). -
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pybrn is a Python package for the analysis of biochemical reaction networks. It provides basic model handling capabilities, import from SBML, analysis of conservation relations, steady state computation and model simulation.
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PyWham
Python implementation of the Weighted Histogram Analysis Method (WHAM)
Latest version is 1.2, released Mar 12, 2016 PyWham is a flexible and fully customizable implementation of the Weighted Histogram Analysis Method (WHAM) in Python 2. PyWham has been carefully designed with flexibility in mind. Some of its features are: (1) any number of reaction coordinates, (2) any form of potential, (3) compatibility with Python syntax and Python math module and (4) support for user-defined functions. Knowledge of Python is not required. -
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ThermV
Comprehensive thermal analysis software package
...Full GUI will be provided in beta stage. Due to computational limitations, the code is partly programmed in Python and partly in R. Python code will eventually be fully integrated into GUI. R code might remain standalone, although it will be integrated to a highest possible degree. Distributed under GPL -
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A small python script that behaves like apt-get/aptitude. It is intended for software management on ReactOS, with a software repository of Free Software applications that are known to work on the latest ReactOS version.
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