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SMILES Opis
C(=O)selektujte sve karboksilne kiseline, estre,...
N selektujte sve alifatine atome azota
N selektujte sve aromatine atome azota
n1ccccc1 selektujte sve atome u piridinskom prstenu

[SMARTS] .
SMARTS-
SMILES:
SMARTS Opis
a1aaaa1 selektujte sve aromatine atome u estolanom
prstenu
A selektujte sve alifatine atome
[O,N][#6]
selektujte ONandNC fragmente(O&N alifatini,
C (moe biti alifatian ili aromatian)

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HET
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FORMUL
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ATOM
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ATOM
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ATOM
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FOL

A 187

32

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4
1508
1509
1510

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N
C2FOL A 187
C
NA2FOL A 187
N

26.779

12.325

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27.684

12.453

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27.113

12.270

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Help on module Avogadro:
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DATA
molecule = <Avogadro.Molecule object at 0x2128130>
molecules = <Avogadro.MoleculeList object at 0x20a33d0>
>>> help (Avogadro.Molecule)
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# error
Traceback (most recent call last):
File "<string>", line 1, in <module>
RuntimeError: This class cannot be instantiated from Python
>>>newMol = Avogadro.molecules.addMolecule()
# works

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