Integrating R and the CDK
☆44Nov 30, 2025Updated 4 months ago
Alternatives and similar repositories for cdkr
Users that are interested in cdkr are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenBabel wrapper package for R☆10Mar 12, 2026Updated 3 weeks ago
- ☆28Nov 30, 2023Updated 2 years ago
- Mass spectral library manager☆13Apr 9, 2020Updated 6 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Jan 8, 2026Updated 3 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- GC/LC-MS data analysis for environmental science☆17May 20, 2025Updated 10 months ago
- PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.☆22Updated this week
- ☆16May 11, 2016Updated 9 years ago
- Compile Mass Spectral Libraries from Various Sources☆17May 3, 2024Updated last year
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated last week
- Various Cheminformatic, Curation and Mass Spectrometry Functions☆15Jan 15, 2021Updated 5 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Mar 21, 2024Updated 2 years ago
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆37Sep 18, 2024Updated last year
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago
- 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
- a deep learning-based retention time alignment tool for large cohort LC-MS data analysis☆15Dec 6, 2023Updated 2 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- ☆17Dec 21, 2022Updated 3 years ago
- ☆15Oct 4, 2021Updated 4 years 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
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Workflow solutions for mass-spectrometry based non-target analysis.☆70Updated this week
- ☆39Mar 16, 2026Updated 3 weeks ago
- Repo hosting the MetFrag website☆10Jan 24, 2025Updated last year
- R Interface to the ClassyFire REST API☆14Feb 21, 2025Updated last year
- Deep-Learning-Based Multivariate Curve Resolution☆14Oct 14, 2021Updated 4 years ago
- Parser to get meta information from mzML file and parse relevant information to a ISA-Tab structure☆12Mar 27, 2026Updated last week
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 4 months ago
- Knowledge-guided multilayer network approach is executed in MetDNA2☆16Nov 5, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- A modular JavaScript viewer for mass spectrometry data☆12May 20, 2022Updated 3 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Various mgcv-related GAM utilities☆10Mar 26, 2026Updated 2 weeks ago
- ☆13Dec 18, 2019Updated 6 years ago
- Repo that groups utility functions for e.g. plotting of Conformal prediction metrics☆17Feb 2, 2024Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago