Graph neural network for predicting NMR chemical shifts
☆55May 6, 2022Updated 4 years ago
Alternatives and similar repositories for nmrgnn
Users that are interested in nmrgnn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- nmrML is an open mark-up language for NMR data. This is the official repository for development of the nmrML schema and NMR ontology.☆33Mar 27, 2025Updated last year
- UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine lear…☆28Aug 13, 2026Updated last month
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format☆38Feb 24, 2026Updated 7 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆72Mar 27, 2023Updated 3 years ago
- ☆23Jan 25, 2023Updated 3 years ago
- ☆29Jan 16, 2026Updated 8 months ago
- React component to display and process nuclear magnetic resonance (NMR) spectra.☆80Updated this week
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 6 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆198Sep 8, 2026Updated 2 weeks ago
- An editor to View and Edit Chemical Spectra data (NMR, IR and MS).☆16Updated this week
- AlphaFlow Reinforcement Learning☆10Jul 30, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Peptide optimization with Machine Learning☆83Aug 21, 2026Updated last month
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆101Sep 16, 2026Updated last week
- Python code to control laboratory hardware and perform Bayesian reaction optimization on the MIT Make-It system for chemical synthesis☆19Feb 27, 2022Updated 4 years ago
- ☆12Jul 28, 2022Updated 4 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated last year
- A Fast Chemical Graph Generator☆101Mar 5, 2026Updated 6 months ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Python toolkit for resolving chemical schematic diagrams.☆46Apr 4, 2020Updated 6 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.
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆54Apr 22, 2021Updated 5 years ago
- ANN based NMR peak picker☆23Jul 13, 2026Updated 2 months ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆20Aug 3, 2026Updated last month
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆92Jul 27, 2022Updated 4 years ago
- ☆13Oct 21, 2018Updated 7 years ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆23Sep 20, 2021Updated 5 years ago
- Some ideas on methods for comparing classification models☆10May 17, 2020Updated 6 years ago
- Deep Neural Networks for Analysing NMR time domain data☆14Aug 4, 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.
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆84Jun 1, 2025Updated last year
- PDNET: A fully open-source framework for deep learning protein real-valued distances☆36May 30, 2021Updated 5 years ago
- Action sequence prediction for arbitrary chemical equations☆27Mar 29, 2021Updated 5 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆25Oct 2, 2024Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆82Jul 17, 2023Updated 3 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆125May 1, 2023Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago