Quacpac TK 1.5.2

New features

  • Refined Neutral pH model (OESetNeutralpHModel) to reflect feedback from collaborators. In particular isoxazoles and oxadiazoles were added while pyrazoles and aryl sulfonamides were refined. Aryl sulfonamide refinement also incorporated changes based on newly obtained experimental data.

Minor bug fixes

  • OESetNeutralpHModel now correctly addresses beta di-amino groups so that if all other considerations are equivalent, secondary amines are treated as most basic, followed by primary amines, with tertiary amine being treated as least basic.

  • OETautomerMolFunction::GetMolecule has been fixed so that 3D molecules have 3D hydrogens instead of implicit hydrogens.

  • OEAssignPartialCharges no longer inadvertently converts reduced cysteine residues (CYS) to the oxidized form (CYX) when OECharges::AmberFF94 is used to assign Amber partial charges to protein residues.