Quacpac TK 1.5.2¶
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¶
OESetNeutralpHModelnow 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.GetMoleculehas been fixed so that 3D molecules have 3D hydrogens instead of implicit hydrogens.
OEAssignPartialChargesno longer inadvertently converts reduced cysteine residues (CYS) to the oxidized form (CYX) when
OECharges_AmberFF94is used to assign Amber partial charges to protein residues.