A very intuitive 2D chemical drawing tool
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Updated
May 13, 2024 - Python
A very intuitive 2D chemical drawing tool
Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.
Julia Catalyst.jl importers for various reaction network file formats like BioNetGen and stoichiometry matrices
Python library for optimizing molecular structures and determining chemical reaction pathways.
A tool for retrosynthetic planning
C and Python interface for the OpenSMOKE++ library
🧪 Create, predict and simulate successful or unsuccessful chemical reactions. Explore and expand the chemical universe.
a unified cross-architecture heterogeneous CFD solver
Automated chemical reaction networking with long-timescale kinetic simulations in Julia
Utilities for programming that involves chemical substances and reactions
a unified framework for modeling chemically reactive systems
Toolkit for chemical synthesis planning
This repository contains a practical course designed for chemical engineers that want to learn how to solve exercises and program in Python. The course will cover various topics, such as basic Python syntax, data structures, solving ODEs, stoichiometry, data visualization and basic data analysis.
Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
The chemical reaction compound atom-to-atom mapping repository.
This project introduces a lightweight package to facilitate the atom mapping of chemical reaction data using open-source libraries.
This repository contains interfaces for python to the OpenSMOKE++ framework
A code for calculating the standard state thermodynamic properties at a given temperature and pressure.
PyTorch code for an effective way of making a Molecular Graph Dataset in Torch Geometric involving a pair of graphs from chemical SMILE strings
Design of Experiments Numerical Utility Toolkit
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