kheyer / Retrosynthesis-PredictionLinks
Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation
☆63Updated 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
Sorting:
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 10 months ago
- ☆97Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆67Updated this week
- pythonic interface to virtual screening software☆87Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- ☆66Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- ☆125Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆46Updated 2 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆95Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆119Updated 2 years ago
- ☆56Updated 2 years ago
- Graph-based genetic algorithm☆86Updated 3 years ago
- AI-powered Virtual Screening☆82Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- Molecular vectorization and batch generation☆51Updated 4 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated 2 weeks ago
- ☆73Updated 2 years ago
- Novel molecules from a reference shape!☆84Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆72Updated 2 weeks ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆177Updated 3 years ago
- ☆84Updated 7 years ago
- A python package for chemical space visualization.☆145Updated 5 months ago