Faltwerk: a library for spatial exploratory data analysis of protein structures

Abstract

Proteins are fundamental building blocks of life and are investigated in a broad range of scientific fields, especially in the context of recent progress using in silico structure prediction models and the surge of resulting protein structures in public databases. However, exploratory data analysis of these proteins can be slow because of the need for several methods, ranging from geometric and spatial analysis to visualization. The Python library faltwerk provides an integrated toolkit to perform explorative work with rapid feedback. This toolkit includes support for protein complexes, spatial analysis (point density or spatial autocorrelation), ligand binding site prediction and an intuitive visualization interface based on the grammar of graphics. Availability and implementation: faltwerk is distributed under the permissive BSD-3 open source license. Source code and documentation, including an extensive common-use case tutorial, can be found at github.com/phiweger/ faltwerk; binaries are available from the pypi repository.