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.