SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.
☆24Mar 19, 2026Updated 3 weeks ago
Alternatives and similar repositories for secs
Users that are interested in secs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆25Jan 22, 2025Updated last year
- Text-based modeling of materials.☆35Mar 12, 2026Updated last month
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 2 months ago
- How good are LLMs at chemistry?☆135Jan 26, 2026Updated 2 months ago
- Predicting molecular structure from multimodal spectroscopic data☆21Mar 9, 2026Updated last month
- 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.
- a curated list of resources for everyone interested in learning about digital chemistry☆41Jan 25, 2026Updated 2 months ago
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated 7 months ago
- ☆24Nov 24, 2024Updated last year
- [COLING 2025]A curated paper list about LLMs for chemistry☆142Mar 20, 2026Updated 3 weeks ago
- ☆48Jun 30, 2025Updated 9 months ago
- ☆12Jul 28, 2022Updated 3 years ago
- Gibbs-Helmholtz Graph Neural Network☆21Aug 31, 2023Updated 2 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Sep 2, 2024Updated last year
- ☆53Sep 19, 2025Updated 6 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆54Jun 23, 2025Updated 9 months ago
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆37Updated this week
- Code to compute electronic and steric features to create a database of ligands and their properties☆18Jan 11, 2022Updated 4 years ago
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- Resources for and by the #codingForChemists Discord community!☆10Jun 18, 2023Updated 2 years ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆14Jan 1, 2026Updated 3 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- LLM Agent that leverages cheminformatics tools to provide informed responses.☆50Apr 7, 2026Updated last week
- ☆42Mar 26, 2025Updated last year
- MiniFold: Simple, Fast and Accurate Protein Structure Prediction☆86Jul 10, 2025Updated 9 months ago
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆120Nov 13, 2025Updated 5 months ago
- Simple python interface for the OpenProtein.AI REST API.☆15Mar 19, 2026Updated 3 weeks ago
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated 7 months ago
- Coding and data materials for the Event Fund AI for Drug Discovery Course☆10Mar 2, 2026Updated last month
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆81May 11, 2025Updated 11 months ago
- A curated database of surfactants and their experimentally determined physical properties and multi-property graph neural network ensembl…☆19Updated this week
- 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.
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- AiiDA plugin for Gaussian quantum chemistry software☆12Feb 21, 2026Updated last month
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆23Dec 15, 2025Updated 3 months ago
- Lightweight tools for experimental design and multi-objective optimization.☆30Jul 22, 2025Updated 8 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- Search/browse interface and APIs for the Open Reaction Database☆23Apr 1, 2026Updated last week