Experiments for the method comparison paper.
☆41Oct 3, 2025Updated 11 months ago
Alternatives and similar repositories for polaris-method-comparison
Users that are interested in polaris-method-comparison are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆16Jun 23, 2025Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆52Jan 10, 2024Updated 2 years ago
- Mordred port in cpp☆58Aug 26, 2026Updated last week
- Foster the development of impactful AI models in drug discovery.☆144Aug 22, 2025Updated last year
- ☆22Apr 7, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Python package for processing molecules with RDKit in scikit-learn☆230Jul 14, 2026Updated last month
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 4 months ago
- ☆18Aug 5, 2023Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆24Aug 21, 2026Updated 2 weeks ago
- ANNalog package☆27Aug 27, 2026Updated last week
- CheMeleon Descriptor-based Foundation Model☆155Jul 23, 2026Updated last month
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 9 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Thompson Sampling☆82May 7, 2025Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Some useful RDKit functions☆237Aug 27, 2026Updated last week
- 2025 RDKit UGM☆30Oct 27, 2025Updated 10 months ago
- ai_in_chemistry_workshop☆81Sep 16, 2024Updated last year
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆35Jun 29, 2026Updated 2 months ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- ☆13Apr 15, 2024Updated 2 years ago
- The Polaris datasets and benchmarks recipes☆15May 26, 2025Updated last year
- 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.
- Practical Cheminformatics Tutorials☆1,307Aug 22, 2026Updated 2 weeks ago
- PKSmart: Predicting PK properties using Chemical Structures☆23Sep 26, 2025Updated 11 months ago
- A python package for chemical space visualization.☆155Aug 20, 2026Updated 2 weeks ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated last year
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Jan 21, 2026Updated 7 months ago
- ☆25Nov 6, 2023Updated 2 years ago
- ☆55Sep 19, 2025Updated 11 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆196Updated this week
- A Python tool for creating and downsampling chemical pointclouds.☆14Apr 18, 2025Updated last year
- 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.
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- xyz2mol for transition metal complexes.☆21Feb 6, 2026Updated 7 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆95Jun 26, 2026Updated 2 months ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆180Mar 26, 2026Updated 5 months ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Compilation of chemoinformatics and machine learning techniques☆62Jul 20, 2025Updated last year
- Machine Learning model for molecular micro-pKa prediction☆53Sep 28, 2024Updated last year