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Interface StructureRecord

@Beta
public interface StructureRecord

Wraps an imported molecule.

This intermediate wrapper supplies read molecules from MRecordReader and MolImporter based implementations.

Thread safety: a single record instance is not thread safe, however method parseMolecule() of multiple instances resulting from the same source can accessed on different threads.

Please note that this interface is marked with Beta annotation, so it can be subject of incompatible changes or removal in later releases.

Method Summary

Modifier and Type	Method and Description
int	getReadIndex() Represented structure/record index.
Optional<String>	getStructureSource() Structure source if applicable.
Molecule	parseMolecule() Parse molecule if not parsed successfully already.
Optional<String>	parseMoleculeName() Parse molecule name if present.
Map<String,String>	parseProperties() Parse properties if not parsed already.

Method Detail

getReadIndex

int getReadIndex()

Represented structure/record index.

0-based index of the structure in the structure file.

Returns:

0-based represented record index

getStructureSource

Optional<String> getStructureSource()

Structure source if applicable.

Structure source when returned by MRecord.getMolString() or otherwise applicable.

Returns:

Structure source if available

parseMoleculeName

Optional<String> parseMoleculeName()
                            throws MolFormatException

Parse molecule name if present.

Returns:

parsed molecule name when present

Throws:

MolFormatException - re-thrown parse exception

parseMolecule

Molecule parseMolecule()
                throws MolFormatException

Parse molecule if not parsed successfully already.

Returns:

Parsed molecule

Throws:

MolFormatException - re-thrown parse exception

parseProperties

Map<String,String> parseProperties()
                            throws MolFormatException

Parse properties if not parsed already.

Returns:

Parsed properties

Throws:

MolFormatException - re-thrown parse exception