Hi Chris
No - that should just work:
m = Chem.MolFromSmiles("CC")
list(m.GetPropNames())
[]
m.SetProp("NewProp","TheNewProp")
list(m.GetPropNames())
['NewProp']
m.GetProp("NewProp")
'TheNewProp'
Ciao
Nik
From: chris dalton <[email protected]<mailto:[email protected]>>
Date: Monday 14 March 2016 21:19
To:
"[email protected]<mailto:[email protected]>"
<[email protected]<mailto:[email protected]>>
Subject: [Rdkit-discuss] creating new properties on a molecule
I want to create some new properties for an RDKit molecule and add calculated
values for them. I have tried using SetProp() to create the properties but this
only appears to modify values of already-present properties. Is there something
else I should be using to create them?
thanks,
Chris
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