hildebrandtlab / BiochemicalAlgorithms.jl

The Biochemical Algorithms Library in Julia
MIT License
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`map_rigid!` does not transform hydrogens w/ `heavy_atoms_only=true` #101

Closed tkemmer closed 2 months ago

tkemmer commented 2 months ago

With this setting, the RMSD minimizer should indeed be computed for non-hydrogen atoms only but the optimal transformation should be applied to all atoms of the system in any case.