Attribute
|
Type
|
Multiplicity
|
Description
|
chirality
|
AtomChirality
|
0..1
|
Chirality of atom according to IUPAC R/S system. Note for some chiral atoms chirality cannot be specified according to this system but only using the Stereochemistry class. An example would be a chirality that involves a LinkAtom susbstituent.
|
elementSymbol
|
Word
|
1..1
|
Chemical symbol of the atom. Strictly speaking an enum .E.g. H, C, Mg, Pt. Serves as key to derived link chemElement.
|
name
|
Word
|
1..1
|
name of ChemAtom
|
nuclGroupType
|
Word
|
0..1
|
String to determine Atom Group (for assignment purposes). Proposed possibilities:
'CH0','CH2','CH3','CHx','NH0','NH2','NH3', NHx, OH0m OH1, OH2, .. etc. 'OTHER'.
|
shortVegaType
|
Line
|
0..1
|
VegaType for atom, covering only the atom itself, e.g (100) or (451). The full Vega Type is derived from the short Vegatype of the atom and the atoms bound to it.
|
subType
|
Int
|
1..1
|
Subtype of AbstractChemAtom, used to distinguish Atoms with the same names but different characteristics, to be used in diferent ChemCompVars.
|
waterExchangeable
|
Boolean
|
1..1
|
Is this atom exchanging fast with solvent under aqueous conditions ( i.e. on a timescale of a milisecond or less)? Most atoms are not. The exceptions are e.g. protons bound to oxygen, or protons in amine groups or NH2 in guanidinium groups.
|
Inherited Attributes (not in package):
applicationData,
className,
fieldNames,
inConstructor,
isDeleted,
metaclass,
packageName,
packageShortName,
qualifiedName
|