@Deprecated @PublicAPI public interface MolecularDescriptorGenerator
MolecularDescriptor
generators.Modifier and Type | Method and Description |
---|---|
java.lang.String[] |
generate(Molecule m,
MolecularDescriptor generatedDescr)
Deprecated.
Creates a certain type of
MolecularDescriptor (depending
on the specific ganerator providing this service) for the given molecule. |
java.lang.String[] generate(Molecule m, MolecularDescriptor generatedDescr) throws MDGeneratorException
MolecularDescriptor
(depending
on the specific ganerator providing this service) for the given molecule.
The descriptor (more precisely, its string representation), and other
optional data (again depending on the specific generator) are stored
in the input molecule as properties.m
- molecular structure for which the descriptor is generatedgeneratedDescr
- the descriptor generated, an output parameterMDGeneratorException