Class Bond
- java.lang.Object
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- com.actelion.research.chem.forcefield.mmff.type.Bond
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public class Bond extends java.lang.Object
The bond type class provides static functions for getting the MMFF bond type (either by bond or by the atoms of a bond).
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Constructor Summary
Constructors Constructor Description Bond()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static int
getType(Tables table, MMFFMolecule mol, int bond)
Returns the MMFF bond type of a bond on a molecule.static int
getType(Tables table, MMFFMolecule mol, int atom1, int atom2)
Returns the MMFF bond type of a bond on a molecule.
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Method Detail
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getType
public static int getType(Tables table, MMFFMolecule mol, int bond)
Returns the MMFF bond type of a bond on a molecule. This function assumes that a valid bond is passed for the molecule.- Parameters:
mol
- The molecule that contains the bond.bond
- The bond to be typed.- Returns:
- The MMFF bond type.
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getType
public static int getType(Tables table, MMFFMolecule mol, int atom1, int atom2)
Returns the MMFF bond type of a bond on a molecule. This function assumes that both atoms passed are valid and have a valid bond between them.- Parameters:
mol
- The molecule that contains the bond.atom1
- The first atom of the bond.atom2
- The second atom of the bond.- Returns:
- The MMFF bond type.
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