prism-pruner 0.0.2

Prism Pruner

Prism Pruner

PRISM (PRuning Interface for Similar Molecules) is the modular similarity pruning code from FIRECODE, in a standalone package. It filters out duplicate structures from conformational ensembles, leaving behind non-redundant states.

The code implements a cached, iterative, divide-and conquer approach on increasingly large subsets of the ensemble and removes duplicates as assessed by one of three metrics:

• Heavy-atom RMSD and maximum deviation
• Rotamer-corrected heavy-atom RMSD and maximum deviation
• Relative deviation of the moments of inertia on the principal axes

Credits

This package was created with Cookiecutter and the jevandezande/pixi-cookiecutter project template.