connorcoley / rdchiral
Wrapper for RDKit's RunReactants to improve stereochemistry handling
☆154Updated last year
Alternatives and similar repositories for rdchiral:
Users that are interested in rdchiral are comparing it to the libraries listed below
- ☆85Updated 6 years ago
- ☆95Updated 4 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆165Updated 2 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆156Updated 6 months ago
- Scoring of shape and ESP similarity with RDKit☆209Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆171Updated 3 years ago
- ☆66Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆244Updated 3 months ago
- ☆121Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 6 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆90Updated 5 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆136Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 6 months ago
- ☆63Updated 3 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆123Updated 2 years ago
- Molecule Validation and Standardization☆167Updated 4 years ago
- Simple package for fast molecular similarity searches☆122Updated 3 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆221Updated last month
- ☆68Updated 9 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆113Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆145Updated 2 years ago
- ☆53Updated last year
- Some useful RDKit functions☆155Updated last month
- ☆159Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆173Updated last year
- Text mining of chemical reactions☆95Updated 3 months ago
- pythonic interface to virtual screening software☆86Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- CReM: chemically reasonable mutations framework☆216Updated 2 months ago