kheyer / Retrosynthesis-Prediction
Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation
☆57Updated 5 years ago
Alternatives and similar repositories for Retrosynthesis-Prediction:
Users that are interested in Retrosynthesis-Prediction are comparing it to the libraries listed below
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 6 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated this week
- ☆95Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆90Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆73Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆89Updated 8 months ago
- Retrosynthesis planner☆59Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- ☆66Updated 5 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆156Updated 6 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 6 months ago
- ☆85Updated 6 years ago
- ☆87Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆171Updated 3 years ago
- ☆69Updated 2 years ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆114Updated 2 years ago
- ☆121Updated 2 years ago
- A python package for chemical space visualization.☆136Updated 2 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- ☆56Updated last year
- Code for training machine learning model for reaction condition prediction☆39Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆154Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆81Updated 3 years ago
- ☆45Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 10 months ago