Scikit-learn compatible library for molecular fingerprints and chemoinformatics
☆371May 23, 2026Updated this week
Alternatives and similar repositories for scikit-fingerprints
Users that are interested in scikit-fingerprints are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- BKChem, a molecular drawing and chemical editor (sketching) software: now ported to Python 3☆134Apr 23, 2026Updated last month
- Community-Maintained Version of mordred☆105May 18, 2026Updated last week
- Chiral Version of the MinHashed Atom-Pair Fingerprint☆24Dec 20, 2024Updated last year
- A Python package for calculating molecular features☆229May 18, 2026Updated last week
- ☆17Feb 5, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- scikit-learn classes for molecular vectorization using RDKit☆201Nov 2, 2025Updated 6 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆39Mar 9, 2026Updated 2 months ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆56Feb 25, 2026Updated 3 months ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated last year
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆55Jun 23, 2025Updated 11 months ago
- Practical Cheminformatics Tutorials☆1,247May 2, 2026Updated 3 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆180Sep 19, 2025Updated 8 months ago
- a molecular descriptor calculator☆473Feb 7, 2024Updated 2 years ago
- fastsolv python package, website, and paper code☆46Aug 27, 2025Updated 9 months ago
- Some useful RDKit functions☆228Apr 30, 2026Updated 3 weeks ago
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆322Oct 8, 2025Updated 7 months ago
- ☆46Dec 30, 2025Updated 4 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆499May 19, 2026Updated last week
- ☆23Sep 18, 2025Updated 8 months ago
- A python package for chemical space visualization.☆152Apr 6, 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.
- 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 tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 7 months ago
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆43Nov 17, 2025Updated 6 months ago
- The official sources for the RDKit library☆3,443May 22, 2026Updated last week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆845May 17, 2025Updated last year
- ☆12Oct 9, 2024Updated last year
- Converts clipboard content to smiles and much more☆66Jun 6, 2024Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆220Updated this week
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated 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.
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆61Nov 12, 2025Updated 6 months ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- ☆32May 19, 2026Updated last week
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Interface for AutoDock, molecule parameterization☆368Updated this week
- ☆52Mar 24, 2025Updated last year
- BitBIRCH clustering algorithm☆127Oct 21, 2025Updated 7 months ago