microsoft / syntheseusLinks
Package for Retrosynthetic Planning
☆145Updated last week
Alternatives and similar repositories for syntheseus
Users that are interested in syntheseus are comparing it to the libraries listed below
Sorting:
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆186Updated 2 weeks ago
- Python wrapper for the IBM RXN for Chemistry API☆201Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated 2 weeks ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- Scoring of shape and ESP similarity with RDKit☆216Updated 2 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆177Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆235Updated 2 weeks ago
- An object-aware diffusion model for generating chemical reactions☆126Updated last year
- ☆151Updated last year
- A single model for all your molecular design tasks☆120Updated 6 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- active learning for accelerated high-throughput virtual screening☆183Updated 11 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆183Updated 3 months ago
- ☆97Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 10 months ago
- ☆88Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆179Updated 10 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆143Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆198Updated 3 months ago
- Some useful RDKit functions☆183Updated 3 weeks ago
- Benchmark set for relative free energy calculations.☆107Updated last year
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆92Updated 11 months ago
- QSARtuna: QSAR model building with the optuna framework☆125Updated 7 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆64Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 3 weeks ago
- Transformer-based model for chemical reactions☆78Updated last month
- ☆69Updated last year
- Awesome De novo drugs design papers☆87Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆197Updated this week
- ☆72Updated 10 months ago