Package moss
Class SMILES
java.lang.Object
moss.Notation
moss.MoleculeNtn
moss.SMILES
- All Implemented Interfaces:
Serializable
Class for the Simplified Molecular Input Line Entry System
(SMILES, Daylight, Inc.).
- Since:
- 2006.08.12
- See Also:
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Field Summary
Fields inherited from class moss.MoleculeNtn
desc
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionCreate a string description of a molecule.boolean
isLine()
Whether this is a line notation (single line description).static void
Main function for testing basic functionality.Parse the description of a molecule.Methods inherited from class moss.MoleculeNtn
getHydros, getHydros, hasFixedTypes, setEdgeMgr, setNodeMgr, write
Methods inherited from class moss.Notation
createNotation, getDelim, getEdgeMgr, getNodeMgr, mark, read, setReader, setTypeMgrs, unmark, unread
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Constructor Details
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SMILES
public SMILES()Create a SMILES notation object.- Since:
- 2006.08.12 (Christian Borgelt)
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Method Details
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isLine
public boolean isLine()Whether this is a line notation (single line description). -
parse
Parse the description of a molecule.- Specified by:
parse
in classNotation
- Parameters:
reader
- the reader to read from- Returns:
- the parsed molecule
- Throws:
IOException
- if a parse error or an i/o error occurs- Since:
- 2006.08.12 (Christian Borgelt)
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describe
Create a string description of a molecule. -
main
Main function for testing basic functionality.It is tried to parse the first argument as a SMILES description of a molecule. If this is successful, the parsed molecule is printed using the function
describe()
.- Parameters:
args
- the command line arguments- Since:
- 2006.08.12 (Christian Borgelt)
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