kaist-amsg / LocalRetroLinks
Retrosynthesis prediction for organic molecules with LocalRetro
☆100Updated last year
Alternatives and similar repositories for LocalRetro
Users that are interested in LocalRetro are comparing it to the libraries listed below
Sorting:
- ☆62Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆81Updated last year
- ☆106Updated 4 years ago
- ☆70Updated last year
- The graph-convolutional neural network for pka prediction☆88Updated last year
- Contains results and data from Augmented Transformer article☆38Updated 5 years ago
- ☆34Updated 2 years ago
- ☆65Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated last month
- Precise reaction atom-to-atom mapping with LocalMapper☆42Updated 6 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ☆58Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆71Updated 4 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆82Updated 5 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 3 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆79Updated 3 months ago
- ☆76Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆126Updated 3 years ago
- Transformer-based model for chemical reactions☆86Updated 5 months ago
- The official repository of Uni-pKa☆79Updated 6 months ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 6 years ago
- Refined and extended version of ChemTS☆114Updated last month
- A python package for chemical space visualization.☆148Updated 9 months ago
- graph generative model for molecule☆39Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆173Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- ☆22Updated 2 years ago