Retrosynthesis by template prediction (a la Segler and Waller)
☆30Aug 28, 2018Updated 7 years ago
Alternatives and similar repositories for retrotemp
Users that are interested in retrotemp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Learning retrosynthetic pathway design using simulated experience☆20May 19, 2019Updated 6 years ago
- ☆45May 12, 2020Updated 5 years ago
- Retrosynthesis planner☆62Jan 14, 2021Updated 5 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Jun 13, 2019Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Template-free prediction of organic reaction outcomes☆160Oct 10, 2019Updated 6 years ago
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- Software package for computer aided synthesis planning☆257Nov 27, 2023Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 5 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆163Nov 1, 2018Updated 7 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Dec 10, 2022Updated 3 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆19Dec 8, 2020Updated 5 years ago
- ☆66May 25, 2021Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- ☆86Mar 12, 2018Updated 8 years ago
- ☆23Nov 10, 2020Updated 5 years ago
- ☆114Apr 14, 2018Updated 7 years ago
- The development of a free (MIT licensed) tool for drawing molecules and reactions☆10Dec 27, 2013Updated 12 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- ☆419Apr 18, 2022Updated 3 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆167Jul 9, 2022Updated 3 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
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- A repo for analysis of ensembles of protein-ligand complexes☆30Mar 11, 2026Updated 2 weeks ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆362Feb 13, 2026Updated last month
- ☆22Jan 25, 2023Updated 3 years ago
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 4 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- ☆28Sep 30, 2022Updated 3 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- research the 2019-nCov and design the inhibitors with AI☆14Jun 6, 2022Updated 3 years ago
- ☆14Dec 29, 2022Updated 3 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- ☆115Jan 20, 2021Updated 5 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 4 years ago
- ☆16Jan 1, 2020Updated 6 years ago
- A feeble attempt at molecular recognition (in the literal sense)☆66Dec 13, 2024Updated last year
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- ☆114Jul 25, 2024Updated last year
- SMSD is a Java library for detecting Maximum Common Subgraphs (MCS) and substructures between small molecules.☆47Sep 19, 2025Updated 6 months ago