☆38Jul 19, 2024Updated 2 years ago
Alternatives and similar repositories for mechanism_prediction
Users that are interested in mechanism_prediction are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Finding organic reaction mechanism with reaction and mechanistic templates☆12Feb 8, 2026Updated 8 months ago
- Python code for mechanistic dataset generation☆24Aug 19, 2025Updated last year
- Flow Matching for Electron Redistribution☆157May 29, 2026Updated 4 months ago
- ☆35Apr 23, 2026Updated 5 months ago
- Precise reaction atom-to-atom mapping with LocalMapper☆52Jan 27, 2026Updated 8 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆10Jul 30, 2024Updated 2 years ago
- SMARTS sanitization☆34Mar 2, 2026Updated 7 months ago
- ☆23Dec 4, 2024Updated last year
- ☆28Apr 14, 2024Updated 2 years ago
- Predicting molecular structure from multimodal spectroscopic data☆31Sep 28, 2026Updated 2 weeks ago
- Predicting Organic Reactivity with LocalTransform☆53Mar 28, 2025Updated last year
- Text mining of chemical reactions☆114Nov 10, 2024Updated last year
- Diffusion model for transition state prediction☆49Nov 30, 2023Updated 2 years ago
- ☆23Mar 10, 2026Updated 7 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆87Mar 26, 2022Updated 4 years ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆33May 14, 2026Updated 5 months ago
- ☆20Mar 24, 2025Updated last year
- ☆91Jan 11, 2025Updated last year
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆59Aug 24, 2026Updated last month
- Accelerating Bayesian reaction optimization with limited data☆13Aug 5, 2023Updated 3 years ago
- ☆32Mar 14, 2021Updated 5 years ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆83Nov 22, 2023Updated 2 years ago
- ☆13Jul 13, 2019Updated 7 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆25Sep 3, 2026Updated last month
- Implementation of reaction condition prediction with Parrot☆25Nov 16, 2023Updated 2 years ago
- ☆23May 30, 2025Updated last year
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- ☆70Nov 7, 2023Updated 2 years ago
- ☆55Aug 7, 2026Updated 2 months ago
- 【Nature Computational Science 2025🔥】Deep peak property learning for efficient chiral molecules ECD spectra prediction☆53Jan 12, 2025Updated last year
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 3 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆127Jul 14, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆48Aug 4, 2023Updated 3 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated last month
- Official repository of GENzyme☆66Nov 29, 2024Updated last year
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆215Aug 12, 2021Updated 5 years ago
- The official repo for the paper "RetroDFM-R: Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement Lear…☆23Aug 25, 2026Updated last month
- Name Reaction Ontology☆49Oct 7, 2026Updated last week