OEAdjTypeAtNeutralpH

This namespace contains constants used by the class OEMultistatepKaModel to define what adjustment is to apply to the atom according to the multistate model.

See also

• OEMultistatepKaModel class

• OEpKaRange constants namespace

• OEMultistatepKaModelpH constants namespace

• OEGetAtomAdjTypeAtNeutralpHName function

• OEGetAtomAdjTypeAtNeutralpHType function

Deprotonation

The atom with this tag will be deprotonated to generate a favored ionization state.

NoChange

The atom with this tag will not be modified in generated ionization state.

NoChangeAndDeprotonation

Two different ionization states will be generated for the atom with this tag. In one of them atom will not be changed and in another state the atom will be deprotonated.

NoChangeAndProtonation

Two different ionization states will be generated for the atom with this tag. In one of them atom will not be changed and in another state the atom will be protonated.

Protonation

The atom with this tag will be protonated to generate a favored ionization state.

Unknown

This constant represents an undefined or illegal context state.