chemaxon.marvin.io.formats.name.nameexport
Class IUPACNamer

java.lang.Object
  chemaxon.marvin.io.formats.name.nameexport.IUPACNamer

public class IUPACNamer
extends java.lang.Object

Generator for Prefered IUPAC Names (PIN). Conforms to IUPAC Prefered Name Draft, September 2004 (referred to as IUPAC-PN-04 in comments across the whole package).

Author:

Daniel Bonniot

Nested Class Summary

static class	IUPACNamer.Error Generic class for errors encountered while generating a IUPAC name.
static class	IUPACNamer.TimeoutError Signals a timeout while generating a IUPAC name.
static class	IUPACNamer.UnsupportedError Signals that the structure which had to be made falls into an unsupported case.

Constructor Summary

IUPACNamer()

Method Summary

static java.lang.String	generateName(Molecule m) Generates the IUPAC Prefered Name of the given molecule.
static java.lang.String	generateName(Molecule m, int timeout, boolean throwErrors)
static java.lang.String	generateName(Molecule m, int timeout, boolean throwErrors, java.lang.String licenseEnvironment)
static java.lang.String	generateName(Molecule m, java.lang.String licenseEnvironment)
static java.lang.String	generateNameFromSmiles(java.lang.String smiles) Generates the IUPAC Prefered Name of the given molecule.
static void	main(java.lang.String[] args) Command-line tool that reads SMILES descriptors, one per line, and outputs their Prefered IUPAC Name, one per line.

Methods inherited from class java.lang.Object

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

Constructor Detail

IUPACNamer

public IUPACNamer()

Method Detail

generateName

public static java.lang.String generateName(Molecule m)
                                     throws IUPACNamer.Error

Generates the IUPAC Prefered Name of the given molecule. Conforms to IUPAC Prefered Name Draft, September 2004.

Throws:

IUPACNamer.Error

generateName

public static java.lang.String generateName(Molecule m,
                                            java.lang.String licenseEnvironment)
                                     throws IUPACNamer.Error

Throws:

IUPACNamer.Error

generateName

public static java.lang.String generateName(Molecule m,
                                            int timeout,
                                            boolean throwErrors)
                                     throws IUPACNamer.Error

Throws:

IUPACNamer.Error

generateName

public static java.lang.String generateName(Molecule m,
                                            int timeout,
                                            boolean throwErrors,
                                            java.lang.String licenseEnvironment)
                                     throws IUPACNamer.Error

Throws:

IUPACNamer.Error

generateNameFromSmiles

public static java.lang.String generateNameFromSmiles(java.lang.String smiles)
                                               throws IUPACNamer.Error

Generates the IUPAC Prefered Name of the given molecule. Conforms to IUPAC Prefered Name Draft, September 2004.

Throws:

IUPACNamer.Error

main

public static void main(java.lang.String[] args)

Command-line tool that reads SMILES descriptors, one per line, and outputs their Prefered IUPAC Name, one per line.