Search Results for "python reaction"
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Showing 15 open source projects for "python reaction"
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Grafana: The open and composable observability platformGrafana is the open source analytics & monitoring solution for every database.
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Run applications fast and securely in a fully managed environmentRun frontend and backend services, batch jobs, deploy websites and applications, and queue processing workloads without the need to manage infrastructure.
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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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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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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. -
SpamTitan Email Security and ProtectionBlocks phishing, spam emails, malware, viruses, ransomware and malicious email threats. Provides advanced yet easy to use email spam filtering. Perfect for businesses, schools and managed service providers.
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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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CRP - Chemical Reaction Prediction
Predicting Organic Reactions using Neural Networks.
The intend is to solve the forward-reaction prediction problem, where the reactants are known and the interest is in generating the reaction products using Deep learning. This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule. Beam search is used in Version 2, to generate top 5 predictions. Maximum input length for the model is 15 (excluding spaces). -
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Stochastic simulator for signaling pathways occuring in biological cells. Handles reaction-diffusion processes in 3D tetrahedral meshes. Please check our new repository: https://github.com/CNS-OIST/STEPS
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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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FAST Simulations
An Open source Analysis and SImulation Toolbox for Fuel Cells
FAST is an Analysis and Simulation Toolbox (FAST) for Fuel Cells (FC) FAST-FC is the doctorate work of David B. Harvey and was developed with support from the U.S. DOE, Ballard, and Queen's University. Derivative works of FAST-FC include FC-APOLLO which is a forked branch of this project intended to capture the code state at the exit of the funded DOE project. FAST-FC is the open and active community branch. FAST-FC is developed and maintained by the original creator and... -
MRO and Flight Operations SoftwareThe culmination of over 30 years of experience, ENVISION utilises the most up-to-date technologies to empower aviation decision-makers by providing them with helpful and informative data that adds value to their organisation. ENVISION is web-based and device-agnostic so can be used anywhere, anytime. It also supports offline capability allowing you to continue working, even when you don’t have an internet connection. Our solution comprises of 9 modules that can either be purchased separately or together as part of an integrated solution. ENVISION can interface with numerous external systems, so when you implement you don’t have to start from scratch.
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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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Notice: RMG-Java is no longer in active development. Please find the latest version written in Python at http://reactionmechanismgenerator.github.io To see the website o the old Java version of RMG, visit http://rmg.sourceforge.net RMG (Java version) is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react (currently limited to C, H, O, and S atoms).
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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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DS-Frame2D
2D Frame Analysis, Linear Static Analysis, Mode Shapes
This is a free program for solving linear 2D framed structures under static loading and calculating the mode shapes. It is coupled with an easy-to-use GUI that provides the possibility to design the structure very fast. It calculates reaction forces, diagrams of axial and shear forces, as well as, diagrams of bending moments. Moreover, it calculates the mode shapes of the structure using various methods and it will be cabable of performing dynamic analysis soon. The program is written in FORTRAN90 and the GUI in Python. At the moment it is available only in 64bit version for windows. -
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Chemical Reaction
Balance chemical reaction and compute material balance
This Python program is used to balance a chemical reaction and to compute the material balance. Furthermore, it's able to check molecules and to write the condensed strutural formula from the name of an organic molecule. (Those both functionalities are still limited.) -
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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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