Integrating R and the CDK
☆45Nov 30, 2025Updated 8 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 4 months ago
- ☆28Nov 30, 2023Updated 2 years ago
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Jan 8, 2026Updated 7 months ago
- ☆13Jul 11, 2017Updated 9 years ago
- Mass spectral library manager☆13Apr 9, 2020Updated 6 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.
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 4 months ago
- GC/LC-MS data analysis for environmental science☆18Apr 9, 2026Updated 4 months ago
- ☆16May 11, 2016Updated 10 years ago
- PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.☆23Jul 6, 2026Updated last month
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆35Mar 21, 2024Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago
- Various Cheminformatic, Curation and Mass Spectrometry Functions☆15Jan 15, 2021Updated 5 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- 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.
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆39Sep 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 validating SMILES parser, with support for incomplete SMILES☆31Jan 14, 2025Updated last year
- Compile Mass Spectral Libraries from Various Sources☆20May 3, 2024Updated 2 years ago
- Various mgcv-related GAM utilities☆11Apr 22, 2026Updated 3 months ago
- ☆41Mar 16, 2026Updated 4 months ago
- ☆17Jun 12, 2026Updated last month
- ☆15Oct 4, 2021Updated 4 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.
- Workflow solutions for mass-spectrometry based non-target analysis.☆80Updated this week
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆16Jun 1, 2023Updated 3 years ago
- Repo hosting the MetFrag website☆11Apr 6, 2026Updated 4 months ago
- R Interface to the ClassyFire REST API☆15May 20, 2026Updated 2 months ago
- Parser to get meta information from mzML file and parse relevant information to a ISA-Tab structure☆13Mar 27, 2026Updated 4 months ago
- A package for calculating indices for biomonitoring of running waters with a focus on macroinvertebrate community. Still in development.☆12May 16, 2026Updated 2 months ago
- Deep-Learning-Based Multivariate Curve Resolution☆14Oct 14, 2021Updated 4 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- Knowledge-guided multilayer network approach is executed in MetDNA2☆16Nov 5, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A Python 3 script for cleaning up the PDB file☆11Dec 20, 2017Updated 8 years ago
- A modular JavaScript viewer for mass spectrometry data☆12May 20, 2022Updated 4 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 8 months ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- ☆14Dec 18, 2019Updated 6 years ago
- A workflow for metabolite identification and accurate profiling in multidimensional LC-IM-MS-DIA measurements. DOI: 10.5281/zenodo.☆16Apr 25, 2023Updated 3 years ago
- Repo that groups utility functions for e.g. plotting of Conformal prediction metrics☆17Feb 2, 2024Updated 2 years ago