microsoft / syntheseus
Package for Retrosynthetic Planning
☆144Updated last month
Alternatives and similar repositories for syntheseus
Users that are interested in syntheseus are comparing it to the libraries listed below
Sorting:
- A package to identify matched molecular pairs and use them to predict property changes.☆231Updated last week
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆182Updated this week
- Scoring of shape and ESP similarity with RDKit☆215Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆168Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆139Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 9 months ago
- QSARtuna: QSAR model building with the optuna framework☆122Updated 6 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆176Updated 3 years ago
- ☆69Updated 11 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆187Updated 3 months ago
- Plausibility checks for generated molecule poses.☆278Updated this week
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆160Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆174Updated 9 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 4 months ago
- Some useful RDKit functions☆173Updated this week
- Simple package for fast molecular similarity searches☆130Updated 2 weeks ago
- ☆86Updated 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…☆197Updated 2 months ago
- Transformer-based model for chemical reactions☆77Updated 2 weeks ago
- active learning for accelerated high-throughput virtual screening☆182Updated 10 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆219Updated last month
- ☆96Updated 4 years ago
- Multi-domain Distribution Learning for De Novo Drug Design☆82Updated last month
- A single model for all your molecular design tasks☆117Updated 5 months ago
- Python wrapper for the IBM RXN for Chemistry API☆197Updated 11 months ago
- CReM: chemically reasonable mutations framework☆231Updated this week
- 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
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆62Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆128Updated last week