The OpenSMILES specification
☆23Apr 2, 2026Updated 2 weeks ago
Alternatives and similar repositories for OpenSMILES
Users that are interested in OpenSMILES are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 5 years ago
- Implementation of graph convolutional networks to predict chromatographic retention times.☆15Sep 7, 2021Updated 4 years ago
- IUPAC SMILES+ Specification☆42Dec 12, 2023Updated 2 years ago
- ☆18Jan 11, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆13Jul 13, 2019Updated 6 years ago
- ☆29Jan 16, 2026Updated 3 months ago
- Tool(s) for cleaning, munging and analysing PDB files for structural bioinformatics analysis.☆14May 29, 2019Updated 6 years ago
- ☆29Jan 15, 2026Updated 3 months ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆14May 30, 2021Updated 4 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- Predicting molecular structure from multimodal spectroscopic data☆21Mar 9, 2026Updated last month
- ☆11Apr 10, 2022Updated 4 years ago
- Prediction of glycopeptide fragment mass spectra by deep learning☆11Feb 20, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆12Jan 16, 2025Updated last year
- ☆11Nov 30, 2024Updated last year
- ☆11Feb 5, 2024Updated 2 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 3 years ago
- Collisional cross-section prediction for modified and multiconformational peptides☆13Apr 8, 2026Updated last week
- Molecular Visualization powered by Plotly☆18Aug 28, 2022Updated 3 years ago
- Package for analyzing MS with Python☆10Jan 11, 2018Updated 8 years ago
- This is a R package for alignment of DIA mass-spec data☆12Jan 31, 2026Updated 2 months ago
- a deep learning-based retention time alignment tool for large cohort LC-MS data analysis☆15Dec 6, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆11Feb 20, 2026Updated last month
- Repo hosting the MetFrag website☆10Apr 6, 2026Updated last week
- An editor to View and Edit Chemical Spectra data (NMR, IR and MS).☆16Updated this week
- ☆15Mar 6, 2022Updated 4 years ago
- A "fairly fast" ISOtope PAttern Calculator for Python☆13Sep 27, 2023Updated 2 years ago
- DLL and SO from Bruker.☆12Feb 25, 2026Updated last month
- make your statistical research faster☆12Jul 7, 2023Updated 2 years ago
- ☆13May 10, 2021Updated 4 years ago
- Shiny app for retention time prediction☆11Dec 1, 2025Updated 4 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.
- data processing for MS-based metabolomics☆15Nov 10, 2024Updated last year
- A bioinformatic tool facilitating automated in-source fragmentation identification☆10Sep 6, 2022Updated 3 years ago
- ☆36Oct 26, 2025Updated 5 months ago
- NMR structure elucidation☆20Jun 16, 2025Updated 10 months ago
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆15Jun 1, 2023Updated 2 years ago
- Create .mzML files through the R Console☆12Aug 27, 2025Updated 7 months ago
- A fast and efficient spectra standardization algorithm.☆11May 2, 2019Updated 6 years ago