CDPL.ForceField.AtomProperty Class Reference

Provides keys for built-in Chem.Atom properties. More...

Inheritance diagram for CDPL.ForceField.AtomProperty:

Static Public Attributes
	MMFF94_SYMBOLIC_TYPE = CDPL.Base.LookupKey('MMFF94_SYMBOLIC_TYPE')
	Specifies the symbolic MMFF94 atom type. More...
	MMFF94_NUMERIC_TYPE = CDPL.Base.LookupKey('MMFF94_NUMERIC_TYPE')
	Specifies the numeric MMFF94 atom type. More...
	MMFF94_CHARGE = CDPL.Base.LookupKey('MMFF94_CHARGE')
	Specifies the MMFF94 partial atomic charge. More...

Detailed Description

Provides keys for built-in Chem.Atom properties.

Member Data Documentation

MMFF94_SYMBOLIC_TYPE

CDPL.ForceField.AtomProperty.MMFF94_SYMBOLIC_TYPE = CDPL.Base.LookupKey('MMFF94_SYMBOLIC_TYPE')

static

Specifies the symbolic MMFF94 atom type.

Value Type: std::string

See also

[MMFF94]

MMFF94_NUMERIC_TYPE

CDPL.ForceField.AtomProperty.MMFF94_NUMERIC_TYPE = CDPL.Base.LookupKey('MMFF94_NUMERIC_TYPE')

static

Specifies the numeric MMFF94 atom type.

Value Type: unsigned int

See also

[MMFF94]

MMFF94_CHARGE

CDPL.ForceField.AtomProperty.MMFF94_CHARGE = CDPL.Base.LookupKey('MMFF94_CHARGE')

static

Specifies the MMFF94 partial atomic charge.

Value Type: double

See also

[MMFF94]