dmw51 / reactiondataextractor2Links
This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes
☆29Updated 2 years ago
Alternatives and similar repositories for reactiondataextractor2
Users that are interested in reactiondataextractor2 are comparing it to the libraries listed below
Sorting:
- ☆85Updated last year
- This repository contains the code for https://decimer.ai☆52Updated 2 years ago
- ☆29Updated last year
- Tools to train synthesis prediction models☆28Updated last year
- Downloads USPTO patents and finds molecules related to keyword queries☆67Updated 2 years ago
- ☆27Updated last year
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆37Updated 2 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Prediction molecular structure from NMR spectra☆34Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆64Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- SMARTS sanitization☆32Updated 6 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- ☆64Updated 2 years ago
- ☆73Updated last year
- A Sequence Generation Model for Reaction Diagram Parsing☆94Updated 2 years ago
- GraphRXN☆30Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆69Updated 11 months ago
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆30Updated 3 weeks ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆44Updated 8 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆24Updated 2 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆82Updated 5 months ago
- Diffusion-based molecule conformer generation☆44Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 7 months ago
- ☆10Updated 2 years ago