n-yoshikawa / retrosynthesis_botView external linksLinks
Twitter retrosynthesis bot
☆13Jul 10, 2022Updated 3 years ago
Alternatives and similar repositories for retrosynthesis_bot
Users that are interested in retrosynthesis_bot are comparing it to the libraries listed below
Sorting:
- ☆11Aug 3, 2023Updated 2 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆27Jul 2, 2024Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆85Aug 5, 2024Updated last year
- Deep Learning for Chemical Image Recognition (DECIMER)☆18May 3, 2021Updated 4 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆12May 25, 2020Updated 5 years ago
- Another Molecular String Representation☆10Updated this week
- Retrosynthesis prediction for organic molecules with LocalRetro☆108Jan 27, 2026Updated 2 weeks ago
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 6 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆165Jul 9, 2022Updated 3 years ago
- Collection of machine learning models for predicting toxicity of molecules☆12May 6, 2020Updated 5 years ago
- ☆17Nov 16, 2018Updated 7 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆58Jun 29, 2023Updated 2 years ago
- ☆16Oct 29, 2025Updated 3 months ago
- Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design☆20Sep 20, 2020Updated 5 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated 3 weeks ago
- ☆19Jul 8, 2022Updated 3 years ago
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 4 years ago
- The semi-unsupervised version of the molecule recognition engine, chemtype.☆18Feb 6, 2019Updated 7 years ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 5 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆20Apr 5, 2024Updated last year
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 5 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Dec 18, 2023Updated 2 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 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
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Dec 10, 2022Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Apr 7, 2025Updated 10 months ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 4 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- Optical Chemical Structure Recognition Tool (based on OSRA)☆20Mar 22, 2017Updated 8 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆93Aug 25, 2021Updated 4 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- ☆86Mar 12, 2018Updated 7 years ago
- Img2SMILES generator☆25Aug 29, 2021Updated 4 years ago
- ☆45May 12, 2020Updated 5 years ago