Attribute
|
Type
|
Multiplicity
|
Description
|
descriptor
|
Line
|
1..1
|
Short string distinguishing the topological variant of the ChemCompVar (e.g. protonation state) of the ChemCompVar. For ChemComps of linear polymer type (only) also distinguishes substitution patterns not related to the polymer bonds. The formatting rules are complex - see comment in 'descriptor_format_rule' constraint for details.
|
formalCharge
|
Int
|
1..1
|
Formal charge of ChemCompVar
|
formula
|
Line
|
0..1
|
Derived. Chemical formula for ChemCompVar
|
glycoCtCode
|
String
|
0..1
|
glycoCT chem_comp_code specific to ChemCompVar. If not set use chemComp.baseGlycoCtCode
|
isAromatic
|
Boolean
|
1..1
|
is ChemCompVar aromatic?
|
isDefaultVar
|
Boolean
|
1..1
|
Is this ChemCompVar the default for its linking? Or, in other words, is this the ChemCompVar to use by default when creating a MolResidue with this particular molType, ccpCode, and linking?
Note that
myChemComp.findAllChemCompVars(linking=x,isDefaultVar=True)
will return either one object or none for any value of x.
|
isParamagnetic
|
Boolean
|
1..1
|
is ChemCompVar paramagnetic?
|
linking
|
ChemCompLinking
|
1..1
|
String distinguishing the pattern of linkEnds (substitution pattern) of the ChemCompVar. For a linear polymer type ChemComp linking must be 'start', 'middle', 'end', or 'none', and other linking patterns are taken care of by the descriptor attribute. For Other ChemComps linking distinguishes all possible substitution patterns. Here the format is 'link:' followed by a comma-separated list of the linkCodes for the active links. E.g. 'link:SG,C1_2'
|
molecularMass
|
Float
|
1..1
|
Derived. molecular mass for ChemCompVar.
|
name
|
Text
|
0..1
|
Derived. name of ChemCompVar. Equal to varName if set, otherwise to ChemComp.name
|
nonStereoSmiles
|
String
|
0..1
|
Smiles description of topology (non-stereo)
|
stereoSmiles
|
String
|
0..1
|
Smiles description of topology (stereo)
|
varName
|
Text
|
0..1
|
Name for ChemCompVar. Overrides ChemComp.name and should only be set when different from this. See ChemCompVar.name documentation
|