A tool for retrosynthetic planning
-
Updated
Jun 3, 2024 - Python
A tool for retrosynthetic planning
Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
🧪 A comprehensive chemistry library for Python.
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Python library for optimizing molecular structures and determining chemical reaction pathways.
This repo contains the code for the paper "Data-driven discovery of multiscale chemical reactions governed by the law of mass action"
Simple Chemical Reaction Calculator
A very intuitive 2D chemical drawing tool
The NeoChemSynthWave: Data project repository.
This project can calculate limiting and excess reactants, and theoretical outputs, given a balanced chemical equation.
Electrophysiology Chemical Drug Signal Identification, Fentanyl data...
This project introduces a comprehensive yet lightweight package to facilitate the downloading, extraction and preparation of open-source chemical reaction data.
An application that provides information about the chemical elements, and allows conversion between mole and mass fractions for a user defined chemical mixture of up to four components.
Stochastic Simulator of Chemical Reactions
The NeoChemSynthWave: Model project repository.
ALPHA linkml rendering of rhea
Deep learning applied to chemical reaction prediction.
Add a description, image, and links to the chemical-reactions topic page so that developers can more easily learn about it.
To associate your repository with the chemical-reactions topic, visit your repo's landing page and select "manage topics."