chempyformatics

ReadSMILES.py

See also: the Groovy version

Source code

from scyjava import config, jimport
config.add_endpoints('org.openscience.cdk:cdk-bundle:2.9')
SmilesParser = jimport('org.openscience.cdk.smiles.SmilesParser')
Builder = jimport('org.openscience.cdk.silent.SilentChemObjectBuilder')

sp = SmilesParser(Builder.getInstance())
mol = sp.parseSmiles("CC(=O)OC1=CC=CC=C1C(=O)O")
print(f"Aspirin has {mol.getAtomCount()} atoms.")

Output

Aspirin has 13 atoms.