Package com.actelion.research.chem
Class SmilesParser
- java.lang.Object
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- com.actelion.research.chem.SmilesParser
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public class SmilesParser extends java.lang.Object
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Constructor Summary
Constructors Constructor Description SmilesParser()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static void
main(java.lang.String[] args)
void
parse(StereoMolecule mol, byte[] smiles)
void
parse(StereoMolecule mol, byte[] smiles, boolean createCoordinates, boolean readStereoFeatures)
void
parse(StereoMolecule mol, byte[] smiles, int position, int endIndex)
void
parse(StereoMolecule mol, byte[] smiles, int position, int endIndex, boolean createCoordinates, boolean readStereoFeatures)
void
parse(StereoMolecule mol, java.lang.String smiles)
Parses the given smiles into the molecule, creates proper atom coordinates to reflect correct double bond geometries and translates tetrahedral and allene parities into up/down-bonds.Reaction
parseReaction(byte[] smiles)
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Method Detail
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parseReaction
public Reaction parseReaction(byte[] smiles) throws java.lang.Exception
- Throws:
java.lang.Exception
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parse
public void parse(StereoMolecule mol, java.lang.String smiles) throws java.lang.Exception
Parses the given smiles into the molecule, creates proper atom coordinates to reflect correct double bond geometries and translates tetrahedral and allene parities into up/down-bonds.- Parameters:
mol
-smiles
-- Throws:
java.lang.Exception
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parse
public void parse(StereoMolecule mol, byte[] smiles) throws java.lang.Exception
- Throws:
java.lang.Exception
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parse
public void parse(StereoMolecule mol, byte[] smiles, int position, int endIndex) throws java.lang.Exception
- Throws:
java.lang.Exception
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parse
public void parse(StereoMolecule mol, byte[] smiles, boolean createCoordinates, boolean readStereoFeatures) throws java.lang.Exception
- Throws:
java.lang.Exception
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parse
public void parse(StereoMolecule mol, byte[] smiles, int position, int endIndex, boolean createCoordinates, boolean readStereoFeatures) throws java.lang.Exception
- Throws:
java.lang.Exception
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main
public static void main(java.lang.String[] args)
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