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, see Storage Components.

The namespace also lists some combined constants for convenient use in various general applications, for example TargetComplex, see Combined Components

Note

When using these in command-line applications, the two word names in storage components below need to have an underscore (_) between the words, e.g. OtherNucleics should be other_nucleics. When relevant these are noted below.

Combined constants

All

All components.

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

Default

This is bit mask that combines OEDesignUnitComponents.Protein, OEDesignUnitComponents.Nucleic, OEDesignUnitComponents.Ligand, OEDesignUnitComponents.Cofactors, OEDesignUnitComponents.Solvent, OEDesignUnitComponents.Metals, OEDesignUnitComponents.CounterIons, and OEDesignUnitComponents.Lipids.

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

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

Storage constants

Cofactors

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

CounterIons

All counter ions.

In command line use, please use counter_ions

Excipients

All excipient molecules.

Ligand

The ligand.

Lipids

All lipid molecules.

Metals

All system metals that are not cofactors.

Nucleic

All nucleic acid molecules.

OtherCofactors

Any non-primary cofactors.

In command line use, please use other_cofactors

OtherLigands

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

In command line use, please use other_ligands

OtherNucleics

Any non-primary nucleic acids.

In command line use, please use other_nucleics

OtherProteins

Any non-primary proteins.

In command line use, please use other_proteins

PackingResidues

All packing residue molecules.

In command line use, please use packing_residues

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.

In command line use, please use post_translational

Protein

The primary protein molecule.

Solvent

All solvent molecules.

Sugars

All sugar molecules.

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.