kaist-amsg / LocalRetroLinks
Retrosynthesis prediction for organic molecules with LocalRetro
☆108Updated 2 weeks ago
Alternatives and similar repositories for LocalRetro
Users that are interested in LocalRetro are comparing it to the libraries listed below
Sorting:
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆85Updated last year
- ☆64Updated 2 years ago
- ☆115Updated 5 years ago
- ☆39Updated 2 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 6 years ago
- Refined and extended version of ChemTS☆120Updated 5 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆93Updated 4 years ago
- ☆22Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆79Updated 8 months ago
- Predicting Organic Reactivity with LocalTransform☆51Updated 10 months ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 5 months ago
- ☆76Updated last year
- Precise reaction atom-to-atom mapping with LocalMapper☆47Updated 2 weeks ago
- ☆64Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Updated last year
- ☆67Updated 6 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Updated 2 years ago
- Transformer-based model for chemical reactions☆93Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- graph generative model for molecule☆42Updated 6 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- LillyMol Public Code☆130Updated 5 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆135Updated 3 years ago
- ☆65Updated 4 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated 2 weeks ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆87Updated this week