mlsanityData to 7 Oct 2026

Scikit-fingerprints: easy and efficient computation of molecular fingerprints in Python

arXiv 2407.13291 ↗First posted 18 Jul 2024cs.SE cs.LGcited by 9

Not on the map. Why?

Abstract (arXiv)

In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy integration with machine learning pipelines. It is also highly optimized, featuring parallel computation that enables efficient processing of large molecular datasets. Currently, scikit-fingerprints stands as the most feature-rich library in the open source Python ecosystem, offering over 30 molecular fingerprints. Our library simplifies chemoinformatics tasks based on molecular fingerprints, including molecular property prediction and virtual screening. It is also flexible, highly efficient, and fully open source.

Key facts. Cited by 9 papers in the map (data through 7 Oct 2026). Builds on 6 of its 94 references that are in the map. First posted on arXiv 18 Jul 2024.

Builds on

6 of 94 references.

References · 6

  1. 2020Open Graph Benchmark: Datasets for Machine Learning on Graphscited by 2,148
  2. 2017MoleculeNet: A Benchmark for Molecular Machine Learningcited by 1,037
  3. 2018Tunability: Importance of Hyperparameters of Machine Learning Algorithmscited by 98
  4. 2023Molecular Property Prediction Based on Graph Structure Learningcited by 13
  5. 2024Molecular Topological Profile (MOLTOP) -- Simple and Strong Baseline for Molecular Graph Classificationcited by 7
  6. 2024ApisTox: a new benchmark dataset for the classification of small molecules toxicity on honey beescited by 6

Built on by

Cited by year (2026 to 7 Oct)

Citing papers per year: 2024: 1; 2025: 6; 2026: 2.

9 papers.

  1. 2025Benchmarking Pretrained Molecular Embedding Models For Molecular Representation Learningcited by 15
  2. 2025Molecular Fingerprints Are Strong Models for Peptide Function Predictioncited by 5
  3. 2025ChemOrch: Empowering LLMs with Chemical Intelligence via Synthetic Instructionscited by 3
  4. 2025Evaluating machine learning models for predicting pesticide toxicity to honey beescited by 2
  5. 2025MolPILE -- large-scale, diverse dataset for molecular representation learningcited by 1
  6. 2025Towards Rational Pesticide Design with Graph Machine Learning Models for Ecotoxicologycited by 1
  7. 2024Barlow Twins Deep Neural Network for Advanced 1D Drug-Target Interaction Predictioncited by 0
  8. 2026MolLIBRA: Genetic Molecular Optimization with Multi-Fingerprint Surrogates and Text-Molecule Aligned Criticcited by 0
  9. 2026Scikit-fingerprints: Python library for scikit-learn compatible molecular fingerprints and chemoinformaticscited by 0