Package | Description |
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org.openscience.cdk.normalize | |
org.openscience.cdk.smiles |
Modifier and Type | Method and Description |
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static boolean |
Normalizer.normalize(IAtomContainer ac,
Document doc)
The method takes an xml files like the following:
<replace-set> <replace>O=N=O</replace> <replacement>[O-][N+]=O</replacement> </replace-set> All parts in ac which are the same as replace will be changed according to replacement. |
Modifier and Type | Method and Description |
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IReaction |
SmilesParser.parseReactionSmiles(String smiles)
Parse a reaction SMILES.
|
IMolecule |
SmilesParser.parseSmiles(String smiles)
Parses a SMILES string and returns a Molecule object.
|