Learning retrosynthetic pathway design using simulated experience
☆19May 19, 2019Updated 7 years ago
Alternatives and similar repositories for retroRL
Users that are interested in retroRL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 8 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Jun 13, 2019Updated 7 years ago
- Platforms to predict reactivity for substitution reactions.☆23May 8, 2021Updated 5 years ago
- ☆16Jan 1, 2020Updated 6 years ago
- ☆45May 12, 2020Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 7 years ago
- Retrosynthesis planner☆63Jan 14, 2021Updated 5 years ago
- Contains results and data from Augmented Transformer article☆38Jul 31, 2020Updated 6 years ago
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Sep 17, 2020Updated 6 years ago
- A bayesian retrosynthesis algorithm☆15Jun 1, 2026Updated 5 months ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆177Jul 9, 2022Updated 4 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆142Dec 10, 2022Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆191Sep 18, 2023Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆17May 24, 2022Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆20Dec 8, 2020Updated 5 years ago
- research the 2019-nCov and design the inhibitors with AI☆14Jun 6, 2022Updated 4 years ago
- ☆24Nov 10, 2020Updated 5 years ago
- Template-free prediction of organic reaction outcomes☆162Oct 10, 2019Updated 7 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated last month
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago
- ☆89Mar 12, 2018Updated 8 years ago
- ☆10May 17, 2021Updated 5 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Text mining of chemical reactions☆114Nov 10, 2024Updated last year
- Code for training machine learning model for reaction condition prediction☆48Apr 30, 2020Updated 6 years ago
- A feeble attempt at molecular recognition (in the literal sense)☆69Jul 9, 2026Updated 3 months ago
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆88Mar 26, 2022Updated 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- DEFMap: Dynamics Extraction From cryo-em Map☆27Dec 29, 2022Updated 3 years ago
- ☆66May 25, 2021Updated 5 years ago
- ☆23Jan 25, 2023Updated 3 years ago
- The OpenSMILES specification☆14May 13, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SEL…☆10Dec 11, 2022Updated 3 years ago
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆10Jun 27, 2019Updated 7 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 6 years ago
- This is a repository for paper "Enantioselectivity prediction of pallada-electrocatalysed C–H activation using transition state knowledge…☆11Feb 8, 2024Updated 2 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 6 years ago
- Score SMILES encoded structures for synthetic feasibility using ChEMBL compounds as reference☆10Dec 20, 2019Updated 6 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago