mol.GetSubstructMatches(Chem.MolFromSmarts(‘[*]=[*]’))
Should find all double bonds between non-aromatic atoms. If you want to include
those Chem.Kekulize(mol) first.
On 8 Dec 2020, at 15.01, José Emilio Sánchez Aparicio
mailto:joseemilio.sanc...@uab.cat>> wrote:
Dear all,
I need to find how
On 08/12/2020 23:01, José Emilio Sánchez Aparicio wrote:
Dear all,
I need to find how many bonds of a certain type are in a molecule.
For example, for DOUBLE bonds, I would do:
bond_number = 0
for bond in mol.GetBonds():
if bond.GetType() == Chem.BondType.DOUBLE:
bond_number
Dear all,
I need to find how many bonds of a certain type are in a molecule. For example,
for DOUBLE bonds, I would do:
bond_number = 0
for bond in mol.GetBonds():
if bond.GetType() == Chem.BondType.DOUBLE:
bond_number += 1
However, searching for faster manners to do this, I found
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