Afpdb: an efficient structure manipulation package for AI protein design.

Abstract

The advent of AlphaFold and other protein Artificial Intelligence (AI) models has transformed protein design, necessitating efficient handling of large-scale data and complex workflows. Using existing programming packages that predate recent AI advancements often leads to inefficiencies in human coding and slow code execution. To address this gap, we developed the Afpdb package. Afpdb, built on AlphaFold's NumPy architecture, offers a high-performance core. It uses RFDiffusion's contig syntax to streamline residue and atom selection, making coding simpler and more readable. Integrating PyMOL's visualization capabilities, Afpdb allows automatic visual quality control. With over 180 methods commonly used in protein AI design, which are otherwise hard to find, Afpdb enhances productivity in structural biology by supporting the development of concise, high-performance code. Code and documentation are available on GitHub (https://github.com/data2code/afpdb) and PyPI (https://pypi.org/project/afpdb). An interactive tutorial is accessible through Google Colab.