org.jmol.smiles
public class SmilesParser extends Object
SmilesMolecule
.
The SMILES specification has been found at the
SMILES Home Page.
An other explanation can be found in the
Daylight Theory Manual.
try {
SmilesParser sp = new SmilesParser();
SmilesMolecule sm = sp.parseSmiles("CC(C)C(=O)O");
// Use the resulting molecule
} catch (InvalidSmilesException e) {
// Exception management
}
See Also: SMILES Home Page
Field Summary | |
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SmilesBond[] | ringBonds |
Constructor Summary | |
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SmilesParser()
Constructs a SmilesParser . |
Method Summary | |
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SmilesAtom | parseAtom(SmilesMolecule molecule, String smiles, SmilesAtom currentAtom, int bondType, boolean complete)
Parses an atom definition
|
void | parseRing(SmilesMolecule molecule, String smiles, SmilesAtom currentAtom, int bondType)
Parses a ring definition
|
SmilesMolecule | parseSmiles(String smiles)
Parses a SMILES String
|
void | parseSmiles(SmilesMolecule molecule, String smiles, SmilesAtom currentAtom)
Parses a part of a SMILES String
|
SmilesParser
.Parameters: molecule Resulting molecule smiles SMILES String currentAtom Current atom bondType Bond type complete Indicates if is a complete definition (between [])
Returns: New atom
Throws: InvalidSmilesException
Parameters: molecule Resulting molecule smiles SMILES String currentAtom Current atom bondType Bond type
Throws: InvalidSmilesException
Parameters: smiles SMILES String
Returns: Molecule corresponding to smiles
Throws: InvalidSmilesException
Parameters: molecule Resulting molecule smiles SMILES String currentAtom Current atom
Throws: InvalidSmilesException