Attribute
|
Type
|
Multiplicity
|
Description
|
distCorr
|
Float
|
1..1
|
Distance Restraint Correction (in A) applied when making restraints to the pseudoatom defined here.
|
elementSymbol
|
Word
|
1..1
|
Derived. ELement symbol for all ChemAtoms ultimately making up the ChemAtomSet.
|
isEquivalent
|
Boolean
|
0..1
|
Indicates whether the atoms in the ChemAtomSet are chemically equivalent (set to true, e.g. for a methyl group), non-equivalent (set to false, e.g. for a methylene group or for the NH2 protons of a glutamine side chain), or sometimes equivalent (not set, e.g. for the HD1/HD2 protons of a a Phe or Tyr aromatic ting)..
|
isProchiral
|
Boolean
|
1..1
|
Indicates whether the two atoms or chemAtomSets in the ChemAtomSet form a prochiral pair, such as the b methylene group of serine..
|
name
|
Word
|
1..1
|
Pseudo atom name.
|
subType
|
Int
|
1..1
|
Subtype of ChemAtomSet, used to distinguish ChemAtomSets with the same names but different characteristics, to be used in diferent ChemCompVars.
|
Inherited Attributes (not in package):
applicationData,
className,
fieldNames,
inConstructor,
isDeleted,
metaclass,
packageName,
packageShortName,
qualifiedName
|