Chirality

Atoms with four different substituents can have point chirality. Chirality of molecules having no actual point chirality, but axial or planar chirality is not yet supported. The following criteria need to be fulfilled for a tetrahedral stereogenic center:

• Conditions for tetrahedral parity need to be met.
• In case of 2 dimensional molecules the stereocenter must have a wedged bond.

The possible values of a tetrahedral stereogenic center are:

0	or atoms which are not stereogenic center.
R	For atoms which have chirality R.
S	For atoms which have chirality S.
R|S	For atoms which can have chirality but it is not specified.

Setting chirality information in the GUI

Setting chirality information (API)

The chirality type can be modified through the parity change of the sterocenter described in the Setting parity information in 0 D and Setting parity information in 2 or 3 D sections or with the setChirality (int i, int c) function of the MoleculeGraph class

Code example:

boolean success = molecule.setChirality(2, StereoConstants. CHIRALITY_R); 

Getting chirality information (API)

Chirality information can be calculated using the getChirality(int i) function of MoleculeGraph class in any spatial dimension.

Code example:

int c = molecule.getChirality(2);