☆115Jan 20, 2021Updated 5 years ago
Alternatives and similar repositories for scscore
Users that are interested in scscore are comparing it to the libraries listed below
Sorting:
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆93Aug 25, 2021Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Dec 10, 2022Updated 3 years ago
- ☆413Apr 18, 2022Updated 3 years ago
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- ☆66May 25, 2021Updated 4 years ago
- ☆86Mar 12, 2018Updated 7 years ago
- A tool for retrosynthetic planning☆790Dec 9, 2025Updated 2 months ago
- Software package for computer aided synthesis planning☆250Nov 27, 2023Updated 2 years ago
- ☆113Apr 14, 2018Updated 7 years ago
- ☆77May 21, 2024Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆275Oct 26, 2024Updated last year
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Jul 20, 2021Updated 4 years ago
- Molecule Validation and Standardization☆182Apr 16, 2020Updated 5 years ago
- Retrosynthesis planner☆62Jan 14, 2021Updated 5 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆165Jul 9, 2022Updated 3 years ago
- ☆45May 12, 2020Updated 5 years ago
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 5 years ago
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆14Jun 9, 2023Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Sep 3, 2020Updated 5 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 4 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆203Aug 12, 2021Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Apr 5, 2021Updated 4 years ago
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 7 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆358Feb 13, 2026Updated 2 weeks ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated last month
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- ☆23Nov 10, 2020Updated 5 years ago
- ☆284Feb 11, 2026Updated 3 weeks ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆161Nov 1, 2018Updated 7 years ago
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆18Aug 14, 2024Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆88Jul 27, 2022Updated 3 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆158Feb 17, 2026Updated 2 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆80Jun 1, 2025Updated 9 months ago