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C CH4
[C] C atom
[CH0] C atom
C[2H] CH3D
C[1H] CH4
[C]([H])[H] CH2 carbene
[C][H] CH
[CH] CH
[CH][2H] CHD
C[2H] CH3D
[H][H] H2
C[O] methoxy radical CH3O
[2H][H] HD
C([2H])[2H] CH2D2
[CH0]([2H])[2H] CD2
[S].[O].[Cl].[Cl] SOCl2
[Na+].[Br-] NaBr
[Na+].[At-] NaAt
NC(N)=[NH2+].[Cl-] guanidine hydrochloride CN3H6Cl
ON=O HNO2 nitrous acid
ON(=O)=O HNO3 nitric acid
O[N+]([O-])=O HNO3 nitric acid
[N][O] NO
[N]=O NO
[N](=O)=O NO2
[O-][O+]=O O3
C[N+]#[C-] CH3NC
CC(=O)O acetic acid
[Na+].CC(=O)[O-] sodium acetate NaC2H3O2
[K+].N(=O)(=O)[O-] KNO3
C[N+]([O-])=O nitromethane CH3NO2
COOC dimethyl peroxide C2H6O2
COO methyl hydroperoxide CH4O2
CO[O] methly peroxy radical CH3O2
[OH3+].Cl(=O)(=O)(=O)[O-] hydrated perchloric acid H3ClO5
S hydrogen sulphide H2S
CS methyl mercaptan CH4S
C=S thioformaldehyde H2CS
CSC dimethyl sulphide C2H6S
CS(=O)C dimethyl sulphoxide C2H6SO
CS(=O)(=O)C dimethyl sulphone C2H6SO2
O=S=O sulphur dioxide SO2
O=S(=O)=O sulphur trioxide SO3
OS(=O)(=O)O sulphuric acid H2SO4
OS(=O)O sulphurous acid H2SO3
O[S](=O)=O radical bug#1938652 HSO3
OS(=O)=O H added on S H2SO3
O[S]=O radical HSO2
S=O SO molecule SO
Using the --append formula option
allows a quick comparison of the expected formula, given above, and the one calculated by OpenBabel.
The formula should be independent of whether the
-h option "Add hydrogens (make explicit)" is used or not.
The following lines test an extension to SMILES.
The -e option "Continue with next option after error, if possible"
is needed to input these - otherwise these
comments are seen as invalid SMILES and the conversion stops.
Cc ethyl radical C2H5
c1ccccc1c benzyl radical C7H7
c1c(cccc1)c benzyl radical C7H7
ccc allyl radical C3H5
Oo HO2 radical
o OH radical
[O] O atom
n=O NO
n(=O)(=O) NO2
cccc C4H6
Cc(C)cCCc(C)cccc(C)cccc(C)ccccc(C)cccc(C)cccc(C)CCcc(C)C lycopene
Os(=O)=O radical HSO3
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