@TestClass(value="org.openscience.cdk.atomtype.mapper.AtomTypeMapperTest") public class AtomTypeMapper extends Object
AtomTypeMapper
allows the mapping of atom types between atom type
schemes. For example, it allows to convert atom types from the CDK scheme to the
Sybyl scheme; using this approach it is possible to use the CDK atom type perception
algorithm and write the resulting atom types using the Sybyl atom type scheme.Modifier and Type | Method and Description |
---|---|
static AtomTypeMapper |
getInstance(String mappingFile)
Instantiates an atom type to atom type mapping, based on the given mapping file.
|
static AtomTypeMapper |
getInstance(String mappingFile,
InputStream stream) |
String |
getMapping() |
String |
mapAtomType(String type) |
@TestMethod(value="testGetInstance_String") public static AtomTypeMapper getInstance(String mappingFile)
org.openscience.cdk.config.data.cdk-sybyl-mappings.owl
which defines how CDK atom types are mapped to Sybyl atom types.mappingFile
- File name of the OWL file defining the atom type to atom type mappings.@TestMethod(value="testGetInstance_String_InputStream") public static AtomTypeMapper getInstance(String mappingFile, InputStream stream)
@TestMethod(value="testMapAtomType_String") public String mapAtomType(String type)
@TestMethod(value="testGetMapping") public String getMapping()