Scikit-learn compatible library for molecular fingerprints and chemoinformatics
☆382Jul 27, 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:
- Community-Maintained Version of mordred☆108Updated this week
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆20Apr 15, 2026Updated 3 months ago
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 8 months ago
- Simple package for fast molecular similarity searches☆176Jul 16, 2026Updated last week
- A Python package for calculating molecular features☆234Jul 3, 2026Updated 3 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆322Oct 8, 2025Updated 9 months ago
- BKChem, a molecular drawing and chemical editor (sketching) software: now ported to Python 3☆175Apr 23, 2026Updated 3 months ago
- CheMeleon Descriptor-based Foundation Model☆142Updated this week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆184Jul 8, 2026Updated 3 weeks ago
- Mordred port in cpp☆57Feb 27, 2025Updated last year
- A collection of cheminformatics utility functions for use with marimo notebooks☆20Jan 11, 2026Updated 6 months ago
- Code for the article "Benchmarking Pretrained Molecular Embedding Models For Molecular Representation Learning" https://arxiv.org/abs/250…☆18Sep 7, 2025Updated 10 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆225Jul 14, 2026Updated 2 weeks ago
- A python package for chemical space visualization.☆155Jun 1, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆125Updated this week
- BitBIRCH clustering algorithm☆130Oct 21, 2025Updated 9 months ago
- Practical Cheminformatics Tutorials☆1,284May 2, 2026Updated 2 months ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆267Updated this week
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 2 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆68Jul 22, 2026Updated last week
- Message Passing Neural Networks for Molecule Property Prediction☆2,418Updated this week
- 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.
- ☆40Feb 20, 2026Updated 5 months ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated 2 years ago
- Molecular filtering for drug discovery.☆75May 19, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- ☆36Mar 26, 2026Updated 4 months ago
- ☆16Jun 23, 2025Updated last year
- Interface for AutoDock, molecule parameterization☆381Jul 10, 2026Updated 2 weeks ago
- Predicting molecular structure from multimodal spectroscopic data☆29Jun 19, 2026Updated last month
- 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.
- Implementations of different GNNs from scratch for chemists☆175May 14, 2026Updated 2 months ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- ☆18May 1, 2026Updated 2 months ago
- Quantum-mechanical molecular representations☆30Jun 19, 2026Updated last month
- fastsolv python package, website, and paper code☆51Aug 27, 2025Updated 11 months ago
- Computer-aided synthesis planning☆56Jul 12, 2026Updated 2 weeks ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 3 months ago