3 papers
q-bio.BM2025
Molecular Fingerprints Are Strong Models for Peptide Function Prediction
Jakub Adamczyk, Piotr Ludynia, Wojciech Czech
Understanding peptide properties is often assumed to require modeling long-range molecular interactions, motivating the use of complex graph neural networks and pretrained transfor…
cs.SE2024
Scikit-fingerprints: easy and efficient computation of molecular fingerprints in Python
Jakub Adamczyk, Piotr Ludynia
In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standa…
q-bio.QM2024
A Python library for efficient computation of molecular fingerprints
Michał Szafarczyk, Piotr Ludynia, Przemysław Kukla
Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction.…