jlorieau / mollib

A simple python module for reading, writing, fetching and manipulating biomolecules

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Hbonds - remove high energy bonds

jlorieau opened this issue · comments

Have an option to remove hydrogen bonds above a certain energy threshold. This should work with the HbondStatistics module.

Since we're using the same ranges for high-resolution structures, leaving these in is still useful in identifying hydrogen bonds with particularly bad geometries