Python workflow for DP5 and DP4 analysis of organic molecules
☆201Dec 1, 2023Updated 2 years ago
Alternatives and similar repositories for DP5
Users that are interested in DP5 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CAlculation of NMR Chemical Shifts using Deep LEarning☆68Mar 27, 2023Updated 3 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- React component to display and process nuclear magnetic resonance (NMR) spectra.☆80Updated this week
- ML Prediction for Rf values☆14Sep 8, 2022Updated 3 years ago
- Software package for computer aided synthesis planning☆266Nov 27, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆127Jan 14, 2026Updated 5 months ago
- DOSY processing☆10Mar 11, 2022Updated 4 years ago
- React components integrating OpenChemLib☆14Apr 21, 2026Updated last month
- A tool for retrosynthetic planning☆848Apr 13, 2026Updated 2 months ago
- Python wrapper for the IBM RXN for Chemistry API☆251Dec 10, 2025Updated 6 months ago
- An editor to View and Edit Chemical Spectra data (NMR, IR and MS).☆16Updated this week
- Automated analysis of LCMS data for high throughput chemistry experiments☆24Dec 15, 2025Updated 6 months ago
- From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with we…☆63Mar 7, 2023Updated 3 years 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.
- Name Reaction Ontology☆49Updated this week
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- DECIMER Image Transformer is a deep-learning-based tool designed for automated recognition of chemical structure images. Leveraging trans…☆373Dec 2, 2025Updated 6 months ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆376Feb 13, 2026Updated 4 months ago
- Cross-model Retrieval between 13C NMR Spectrum and Structure☆20Sep 18, 2021Updated 4 years ago
- ErtlFunctionalGroupsFinder for CDK☆19Dec 18, 2023Updated 2 years ago
- Molecular Processing Made Easy.☆538May 20, 2026Updated 3 weeks ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆20May 10, 2026Updated last month
- 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.
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆31Oct 17, 2023Updated 2 years ago
- ☆15Oct 4, 2021Updated 4 years ago
- A module for working with NMR data in Python☆267Feb 9, 2026Updated 4 months ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆15Sep 17, 2021Updated 4 years ago
- ☆115Apr 14, 2018Updated 8 years ago
- ☆11Jun 9, 2026Updated last week
- ☆12Oct 14, 2023Updated 2 years ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 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.
- ChemicalTagger is a tool for semantic text-mining in chemistry.☆46May 8, 2026Updated last month
- A Python package for calculating molecular features☆229May 18, 2026Updated 3 weeks ago
- ☆11Apr 25, 2026Updated last month
- Electronic Lab Notebook☆185Updated this week
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- ☆117Jan 20, 2021Updated 5 years ago
- ☆129Mar 24, 2023Updated 3 years ago