OEDesignUnitComponents

Attention

This API is currently available in C++ and Python.

This namespace contains constants representing the various molecular types that can be stored within an OEDesignUnit.

All

All components.

Cofactors

Cofactors (i.e. any heterogen molecule) within a short distance to the active site.

CounterIons

All counter ions.

Default

This is bit mask that combines OEDesignUnitComponents_Protein, OEDesignUnitComponents_Nucleic, OEDesignUnitComponents_Ligand, OEDesignUnitComponents_Cofactors, OEDesignUnitComponents_Solvent, OEDesignUnitComponents_Metals, OEDesignUnitComponents_CounterIons, and OEDesignUnitComponents_Lipids.

Excipients

All excipient molecules.

Ligand

The ligand.

Lipids

All lipid molecules.

ListComponents

This is a bit mask that combines OEDesignUnitComponents_Cofactors, OEDesignUnitComponents_Excipients, OEDesignUnitComponents_Sugars, OEDesignUnitComponents_Polymers, OEDesignUnitComponents_PostTranslational, OEDesignUnitComponents_OtherProteins, OEDesignUnitComponents_OtherNucleics, OEDesignUnitComponents_OtherLigands, and OEDesignUnitComponents_OtherCofactors.

MacroMolComponents

This is bit mask that combines OEDesignUnitComponents_Protein, OEDesignUnitComponents_Nucleic, OEDesignUnitComponents_OtherProteins, and OEDesignUnitComponents_OtherNucleics

Metals

All system metals that are not cofactors.

MolComponents

This is bit mask that combines OEDesignUnitComponents_Protein, OEDesignUnitComponents_Nucleic, OEDesignUnitComponents_Ligand, OEDesignUnitComponents_Solvent, OEDesignUnitComponents_Metals, OEDesignUnitComponents_CounterIons, OEDesignUnitComponents_Lipids, OEDesignUnitComponents_PackingResidues, and OEDesignUnitComponents_Undefined

Nucleic

All nucleic acid molecules.

OtherCofactors

Any non-primary cofactors.

OtherLigands

Any non-primary ligands (i.e. ligands not in the active site).

OtherNucleics

Any non-primary nucleic acids.

OtherProteins

Any non-primary proteins.

PackingResidues

All packing residue molecules.

Polymers

All polymers, excluding typical biological polymers like DNA and proteins.

PostTranslational

All components resulting from post-translation modifications (PTMs) that are not sugars or lipids.

Protein

The primary protein molecule.

Solvent

All solvent molecules.

Sugars

All sugar molecules.

TargetComplex

This is bit mask that combines the following, and is often used in modeling application OEDesignUnitComponents_Protein, OEDesignUnitComponents_Nucleic, OEDesignUnitComponents_Cofactors, OEDesignUnitComponents_Solvent, OEDesignUnitComponents_Metals, OEDesignUnitComponents_CounterIons, OEDesignUnitComponents_Lipids, OEDesignUnitComponents_OtherProteins, OEDesignUnitComponents_OtherNucleics, OEDesignUnitComponents_OtherLigands, and OEDesignUnitComponents_OtherCofactors

TargetComplexNoSolvent

This is bit mask that combines the following, and is often used in modeling application OEDesignUnitComponents_Protein, OEDesignUnitComponents_Nucleic, OEDesignUnitComponents_Cofactors, OEDesignUnitComponents_Metals, OEDesignUnitComponents_Lipids, OEDesignUnitComponents_OtherProteins, OEDesignUnitComponents_OtherNucleics, OEDesignUnitComponents_OtherLigands, and OEDesignUnitComponents_OtherCofactors

Undefined

Molecules that cannot be categorized by OEGetDesignUnitComponentID are Undefined, an example would be residues specifically marked with residue name UNK.

Unknown

Molecules cannot be stored using this constant. The constant exists to indicate invalid use of IDs or string versions of the namespace.