com.chemaxon.calculations.io

Class StructureRecords

java.lang.Object

com.chemaxon.calculations.io.StructureRecords

public final class StructureRecords
extends Object

Utilities for structure record handling.

Method Summary

Modifier and Type	Method and Description
static StructureRecord	ofMolecule(Molecule mol) Wrap a Molecule into a Structure record.
static StructureRecord	ofParseError(Exception e, String src) Wrap a failed parse.
static StructureRecord	ofSource(String source, String opts) Create a record from a single structure source.
static Function<String,StructureRecord>	ofSourceFunction(String opts) Transform structure sources into StructureRecord instances.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Method Detail

ofParseError

public static StructureRecord ofParseError(Exception e,
                                           String src)

Wrap a failed parse.

Parameters:

e - Parse error to wrap

src - Structure source to return

Returns:

Wrapper instance

ofMolecule

public static StructureRecord ofMolecule(Molecule mol)

Wrap a Molecule into a Structure record. Structure source returned by StructureRecord.getSource() is in MRV format. MRV conversion is not deferred, it is invoked before returning.

Parameters:

mol - Molecule to wrap

Returns:

Record wrapping the structure

Throws:

IllegalArgumentException - when MRV conversion fails

ofSourceFunction

public static Function<String,StructureRecord> ofSourceFunction(String opts)

Transform structure sources into StructureRecord instances.

Parameters:

opts - null or import options to pass to underlying MolImporter.importMol(java.lang.String, java.lang.String)

Returns:

Transform function

ofSource

public static StructureRecord ofSource(String source,
                                       String opts)

Create a record from a single structure source. Structure parsing is deferred according to StructureRecord API contracts.

Parameters:

source - Structure source to pass to underlying. Can not be null or empty. MolImporter.importMol(java.lang.String, java.lang.String)

opts - null or import options to pass to underlying MolImporter.importMol(java.lang.String, java.lang.String)

Returns:

Record representing the given source