The following program shows that the TPSA of the molecule with SMILES
"CCCN" changes when you calculate the value of the
autoCorrelationPolarizability descriptor. I note that there is no
problem if you add explicit hydrogens. However, TPSA should be
independent of explicit hydrogens (according to the JavaDoc for
CDK1.0.2). Is there any explanation for this?
from cinfony.cdk import *
mol = readstring("smi", "CCCN")
tpsa = mol.calcdesc(['tpsa'])['tpsa']
print tpsa
# 26.02
pol = mol.calcdesc(['autoCorrelationPolarizability'])
tpsa = mol.calcdesc(['tpsa'])['tpsa']
print tpsa
# 0.00
Regards,
Noel
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