CDPL.Chem.BondDirection Class Reference

Provides constants for the specification of directional bonds in Daylight SMILES and SMARTS strings. More...

Inheritance diagram for CDPL.Chem.BondDirection:

Static Public Attributes
int	NONE = 0
	Specifies that the bond has no associated direction.
int	DOWN = 2
	Specifies that the bond is directed downwards. More...
int	UNSPECIFIED = 4
	In a substructure search query pattern this flag indicates that the specified query bond direction is not mandatory and that target bonds with an unspecified direction shall also be considered as a match. More...
int	UP = 1
	Specifies that the bond is directed upwards. More...

Detailed Description

Provides constants for the specification of directional bonds in Daylight SMILES and SMARTS strings.

Directional bonds in Daylight SMILES or SMARTS strings are used to specify the configuration around a double bond by indicating the relative direction of the bonds to its substituent atoms. They have only a meaning when they occur on both sides of the double bond (see [SMILES, SMARTS]).

Member Data Documentation

DOWN

int CDPL.Chem.BondDirection.DOWN = 2

static

Specifies that the bond is directed downwards.

In SMILES and SMARTS strings down bonds are specified by a backslash '\'.

UNSPECIFIED

int CDPL.Chem.BondDirection.UNSPECIFIED = 4

static

In a substructure search query pattern this flag indicates that the specified query bond direction is not mandatory and that target bonds with an unspecified direction shall also be considered as a match.

The flag only has a meaning for directional bonds in SMARTS patterns where

• its resulting bitwise OR combination with BondDirection.UP specifies that a matching target bond is required to have an upward or unspecified direction
• and its combination with BondDirection.DOWN specifies that a target bond must have a downward or unspecified direction to be considered as a match.

UP

int CDPL.Chem.BondDirection.UP = 1

static

Specifies that the bond is directed upwards.

In SMILES and SMARTS strings up bonds are specified by a slash '/'.