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
, andOEDesignUnitComponents.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
, andOEDesignUnitComponents.OtherCofactors
Default
This is bit mask that combines
OEDesignUnitComponents.Protein
,OEDesignUnitComponents.Nucleic
,OEDesignUnitComponents.Ligand
,OEDesignUnitComponents.Cofactors
,OEDesignUnitComponents.Solvent
,OEDesignUnitComponents.Metals
,OEDesignUnitComponents.CounterIons
, andOEDesignUnitComponents.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
, andOEDesignUnitComponents.OtherCofactors
.MacroMolComponents
This is bit mask that combines
OEDesignUnitComponents.Protein
,OEDesignUnitComponents.Nucleic
,OEDesignUnitComponents.OtherProteins
, andOEDesignUnitComponents.OtherNucleics
MolComponents
This is bit mask that combines
OEDesignUnitComponents.Protein
,OEDesignUnitComponents.Nucleic
,OEDesignUnitComponents.Ligand
,OEDesignUnitComponents.Solvent
,OEDesignUnitComponents.Metals
,OEDesignUnitComponents.CounterIons
,OEDesignUnitComponents.Lipids
,OEDesignUnitComponents.PackingResidues
, andOEDesignUnitComponents.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.