Hi John,
sorry, its quite late already. It is working fine, as my example shows
(with the absolute smiles generator).
Regards,
Martin
Am 22.11.2016 um 18:51 schrieb Martin Gütlein:
Hi John,
thanks for your response, here is my example code with your smiles:
IAtomContainer mol = new SmilesParser(
SilentChemObjectBuilder.getInstance()).parseSmiles("[H]/C(C)=C(\\[H])C");
mol = AtomContainerManipulator.suppressHydrogens(mol);
System.out.println(SmilesGenerator.generic().create(mol));
System.out.println(SmilesGenerator.absolute().create(mol));
Output is:
C(C)=CC
C/C=C\C
I can add an issue, but I am still not sure if you understood me
correctly, i.e., if suppressHydrogens is expected to retain Hs with
stereo-info.
Regards,
Martin
Am 22.11.2016 um 13:09 schrieb John M:
Martin,
Do you have the compound, this should be handled... but there may be
a corner case. Can you add an issue to GitHub with the molecule, thanks.
Inline images 1
[H]/C(C)=C(\[H])C
Inline images 2
[H]/C(C)=C(/[H])C
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