Prism Pruner
Project description
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.
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