An efficient cython implementation of the writhe (self engtanglement) metric between segments on a curve. Additionally implements an efficient pairwise 2D writhe for all curve segment pairs.

Set of helper function for working with the writhe metric, includes visualisation, trajectory analysis and simple comparisons methods.

This module provides functionalities for processing specific data inputs/outputs related to Carbonara (SAXS protein), such as extracting coordinates, secondary structures, sequences, and generating PDB files for protein structure analysis. It encompasses tools for inferring geometric CB positions and preparing data for structure AA reconstruction and analysis.

Reconstruct an approximation of the full atomistic structure (side chains full backbone) from the alpha carbon backbone. Outputs in the pdb format. Reconstruction performed with MODELLER and involves energy minimisation of backbone conformation - don't be surprised if the CA positions change (relax) a little!