OEpKaRange

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

This namespace contains constants used by the class OEMultistatepKaModel to define what is the assessed atomic pKa range of the atom according to the multistate model.

See also

• OEMultistatepKaModel class

• OEAdjTypeAtNeutralpH constants namespace

• OEMultistatepKaModelpH constants namespace

• OEGetAtompKaRangeName function

• OEGetAtompKaRangeType function

Acidic

The atom has Acidic pka range (<6.4).

Basic

The atom has Basic pka range (>8.4).

Neutral

The atom has Neutral pka range (between 6.4 and 8.4).

Unidentified

The atom’s pKa range is unidentified by the multistate pka model.

Unknown

This constant represents an undefined or illegal context state.