rdkit.Chem.rdchem.Bond - The Bond Class

Cheminformatics Tutorials - Herong's Tutorial Examples

∟rdkit.Chem.rdchem.Bond - The Bond Class

This section provides a quick introduction of the rdkit.Chem.rdchem.Bond class, which represents a bond of two atoms in a molecule.

What Is rdkit.Chem.rdchem.Bond? - rdkit.Chem.rdchem.Atom is the Bond class located in the rdkit.Chem.rdchem module of the RDKit library.

rdkit.Chem.rdchem.Bond represents a bond, which connects two atoms in a molecule as a child object. An Bond object has the following main properties, associated objects, and methods.

m = rdkit.Chem.rdmolfiles.MolFromSmiles('Cc1ccccc1') - Creates rdkit.Chem.rdchem.Mol object from the given SMILES.

b = m.GetBondWithIdx(0) - Returns the first rdkit.Chem.rdchem.Bond object from the given molecule.

t = b.GetBondType() or t = rdkit.Chem.rdchem.Bond.GetBondType(b) - Returns the bond type as an object of the given bond.

rdkit.Chem.rdchem.BondType.values[t] - Return the enumeration value of the given bond type.

b.GetBeginAtom() or t = rdkit.Chem.rdchem.Bond.GetBeginAtom(b) - Returns the starting atom of the given bond.

b.GetEndAtom() or t = rdkit.Chem.rdchem.Bond.GetEndAtom(b) - Returns the ending atom of the given bond.

b.GetOwningMol() or rdkit.Chem.rdchem.Atom.GetOwningMol(b) - Returns the molecule object that owns the given bond.

Here is an example session of using rdkit.Chem.rdchem.Bond class:

>>> import rdkit
>>> m = rdkit.Chem.rdmolfiles.MolFromSmiles('Cc1ccccc1')
>>> b = m.GetBondWithIdx(0)

>>> t = b.GetBondType()
>>> rdkit.Chem.rdchem.BondType.values[t]
rdkit.Chem.rdchem.BondType.SINGLE