You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Currently Biotite filters out hydrogen atoms using atoms.element != H throughout the code base. However, this does not cover the edge case, where a structure contains deuterium atoms (D). Hence I propose
adding a function (e.g. called filter_heavy_atoms()) that filters out both hydrogen and deuterium
replacing existing checks in the code base with this new function
The text was updated successfully, but these errors were encountered:
Currently Biotite filters out hydrogen atoms using
atoms.element != H
throughout the code base. However, this does not cover the edge case, where a structure contains deuterium atoms (D
). Hence I proposefilter_heavy_atoms()
) that filters out both hydrogen and deuteriumThe text was updated successfully, but these errors were encountered: