microsoft / syntheseus
Package for Retrosynthetic Planning
☆134Updated 3 months ago
Alternatives and similar repositories for syntheseus:
Users that are interested in syntheseus are comparing it to the libraries listed below
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆172Updated 3 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆170Updated this week
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆155Updated last year
- Scoring of shape and ESP similarity with RDKit☆210Updated last year
- A single model for all your molecular design tasks☆106Updated 3 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆136Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆161Updated 6 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆165Updated 7 months ago
- Simple package for fast molecular similarity searches☆124Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆184Updated last month
- CReM: chemically reasonable mutations framework☆220Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆222Updated last month
- Some useful RDKit functions☆155Updated 2 months ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 7 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆178Updated 2 weeks ago
- ☆136Updated last year
- ☆95Updated 4 years ago
- Plausibility checks for generated molecule poses.☆258Updated this week
- ChEMBL database structure pipelines☆198Updated 6 months ago
- De Novo Drug Design with RNNs and Transformers☆135Updated 3 months ago
- Python wrapper for the IBM RXN for Chemistry API☆188Updated 9 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆176Updated last year
- ☆122Updated 2 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆104Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆162Updated 2 weeks ago
- A python package for chemical space visualization.☆138Updated 2 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆116Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆115Updated 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…☆188Updated last week
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆68Updated 2 months ago