dmw51 / reactiondataextractor2Links
This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes
☆26Updated last year
Alternatives and similar repositories for reactiondataextractor2
Users that are interested in reactiondataextractor2 are comparing it to the libraries listed below
Sorting:
- ☆74Updated 11 months ago
- Precise reaction atom-to-atom mapping with LocalMapper☆37Updated 2 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆58Updated 5 months ago
- ☆26Updated 9 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- A Sequence Generation Model for Reaction Diagram Parsing☆78Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆72Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆36Updated 3 weeks ago
- ☆25Updated last year
- ☆20Updated last year
- CGRs, molecules and reactions manipulation☆47Updated 2 years ago
- Converts clipboard content to smiles and much more☆61Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 11 months ago
- ☆57Updated last year
- A simple molecule fragmentation method.☆36Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- ☆25Updated 11 months ago
- ☆27Updated last year
- ☆51Updated 2 months ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 11 months ago
- ☆49Updated last year
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆22Updated 11 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- This repository contains the code for https://decimer.ai☆45Updated last year