[Jchempaint-devel] [ jchempaint-Bugs-956926 ] phenyl cation incorrectly generated from SMILES string

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Bugs item #956926, was opened at 2004-05-19 20:25
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Category: cdk
Group: None
Status: Open
Resolution: None
Priority: 5
Submitted By: Nathanaël Mazuir (mlemaudit)
Assigned to: Nobody/Anonymous (nobody)
Summary: phenyl cation incorrectly generated from SMILES string

Initial Comment:
source : CVS Head
config : PC + Windows 98 + JDK 1.4.2_04


sumup  : phenyl cation incorrectly generated from 
SMILES string.
type   : CDK / SMILES

1- Run JChemPaint.
2- Choose menu option: "Insert \ Insert SMILES".
3- SMILES String for phenyl cation: "[c+]1ccccc1".
4- (Left) Click on Insert button.
> Phenyl cation is not displayed on screen, but another 
cation.
> The displayed cation is: "[C+]1CC=CC=C1".
> Strangely, if you try to generate the SMILES string for 
the displayed cation, by doing this:

5- Choose menu option: "Report \ Create SMILES".
> You get this generated string: "C1C=CC[C+]C1" which 
do not corresponds to the displayed cation (one double 
bond loss).
> Note: Maybe I should have reported this in a separate 
bug report.

6- Close JChemPaint.


Yours.
M.

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