Constructor and Description |
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AtomTypeTools()
Constructor for the MMFF94AtomTypeMatcher object.
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Modifier and Type | Method and Description |
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IRingSet |
assignAtomTypePropertiesToAtom(IAtomContainer molecule) |
IRingSet |
assignAtomTypePropertiesToAtom(IAtomContainer molecule,
boolean aromaticity)
Method assigns certain properties to an atom.
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public AtomTypeTools()
public IRingSet assignAtomTypePropertiesToAtom(IAtomContainer molecule) throws Exception
Exception
public IRingSet assignAtomTypePropertiesToAtom(IAtomContainer molecule, boolean aromaticity) throws Exception
aromaticity
- boolean true/false true if aromaticity should be calculatedException
- Description of the ExceptionCopyright © 2014. All Rights Reserved.