Product: ChemScript
While tying to use the "countAtoms()" function, ChemScript skips the implicit hydrogen atoms. Is their way to get the correct value in ChemScript?
The ‘countAtom’ function doesn’t add implicit hydrogen atoms and the ;exactMass’ works correctly, which doesn’t include the implicit hydrogen atoms. You can able to add hydrogen by applying the function ‘convertTo3DStructure’.
Please try the following.
Python 2.5 (r25:51908, Sep 19 2006, 09:52:17) [MSC v.1310 32 bit (Intel)] on win
32
Type "help", "copyright", "credits" or "license" for more information.
>>> from ChemScript import *
----------------------------------------------------------------------------
Welcome to CS ChemScript Pro for Python (11.0.504 June 21, 2007)
Copyright (C) 2005-2007 CambridgeSoft Corp., all rights reserved.
----------------------------------------------------------------------------
For help: use the "help()" command. For example, type: "help(Mol)".
>>> m=Mol.loadData('CCC(N(CO)CC)=O')
Open molecule successfully: chemical/x-smiles
>>> m.formula()
'C6H13NO2'
>>> m.countAtoms()
9
>>> m.exactMass()
131.0946286667
>>> m.averageMass()
118.0697
>>> m.convertTo3DStructure()
True
>>> m.formula()
'C6H13NO2'
>>> m.countAtoms()
22
>>> m.averageMass()
131.17292
>>> m.exactMass()
131.09462866669998
>>>
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