BondStereoFlagCalculator.
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#include <BondStereoFlagCalculator.hpp>
◆ Atom2DCoordinatesFunction
◆ BondStereoFlagCalculator() [1/2]
CDPL::Chem::BondStereoFlagCalculator::BondStereoFlagCalculator |
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Constructs the BondStereoFlagCalculator
instance.
◆ BondStereoFlagCalculator() [2/2]
Constructs the BondStereoFlagCalculator
instance and calculates the 2D stereo flags of the bonds in the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to calculate the stereo flags. |
flags | An array containing the calculated stereo flags (possible values are defined as constants in namespace Chem::BondStereoFlag). The stereo flags are stored in the same order as the bonds appear in the bond list of the molecular graph (i.e. the 2D stereo flag of a bond is accessible via its index). |
◆ setAtom2DCoordinatesFunction()
Specifies a function for the retrieval of atom 2D-coordinates.
- Parameters
-
func | The atom 2D-coordinates function. |
◆ getAtom2DCoordinatesFunction()
Returns the function that was registered for the retrieval of atom 2D-coordinates.
- Returns
- The registered atom 2D-coordinates function.
◆ calculate()
Calculates the 2D stereo flags of the bonds in the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to calculate the stereo flags. |
flags | An array containing the calculated stereo flags (possible values are defined as constants in namespace Chem::BondStereoFlag). The stereo flags are stored in the same order as the bonds appear in the bond list of the molecular graph (i.e. the 2D stereo flag of a bond is accessible via its index). |
The documentation for this class was generated from the following file: