Geometricus Represents Protein Structures as Shape-mers derived from Moment Invariants
A structure-based, alignment-free embedding approach for proteins. Can be used as input to machine learning algorithms.
See the documentation.
Geometricus is a Python (3.7+) package with NumPy, SciPy, Numba and ProDy as dependencies.
pip install geometricus
See the Getting Started page for example usage.
Janani Durairaj, Mehmet Akdel, Dick de Ridder, Aalt D J van Dijk, Geometricus represents protein structures as shape-mers derived from moment invariants, Bioinformatics, Volume 36, Issue Supplement_2, December 2020, Pages i718–i725, https://doi.org/10.1093/bioinformatics/btaa839
Janani Durairaj, Mehmet Akdel, Dick de Ridder, Aalt D.J. van Dijk, Fast and adaptive protein structure representations for machine learning, bioRxiv 2021.04.07.438777; doi: https://doi.org/10.1101/2021.04.07.438777