Quacpac TK 1.8.2

Minor bug fixes

  • OESetNeutralpHModel and OERemoveFormalCharge will now produce a planar geometry when deprotonating an N-protonated amide. Previously, this was incorrectly producing a pyrimidal geometry.

  • OECharges.AmberFF94 will no longer identify a CYS residue as anionic when it is bonded by a sulfur to something other than another CYS residue.

  • OEGetReasonableProtomer will now preserve molecule title, SD data, and atom coordinates.