Hi Paul,
would it be possible to have a feature in which Hydrogens present in the
model are ignored, when checking for questionable waters in the
Check/Delete Waters functionality? Turns out that the default close
contact of 2.3A is too inclusive and leads to a lot of questionable or
worse deleted waters, since the Hydrogens are included in the check. For
instance adding Hydrogens to a backbone NH reduces the contact length to
a water from ~3.1 A to 2.2A, which would throw out a completely valid
water. Alternatively one could adjust the defaults based on the
presence/absence of waters in the model. Thoughts?
Cheers,
Carsten
