kheyer / Retrosynthesis-Prediction
Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation
☆61Updated 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:
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last month
- pythonic interface to virtual screening software☆86Updated 2 years ago
- ☆96Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆78Updated last year
- ☆66Updated 5 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 9 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆125Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆83Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆168Updated 2 months ago
- A python package for chemical space visualization.☆141Updated 4 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆182Updated last week
- Retrosynthesis prediction for organic molecules with LocalRetro☆94Updated 11 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- Novel molecules from a reference shape!☆84Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Retrosynthesis planner☆59Updated 4 years ago
- ☆56Updated 2 years ago
- ☆69Updated 11 months ago
- RDKit related blog posts, notebooks, and data.☆136Updated last week
- ☆88Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆160Updated 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
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆139Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month