User 25d107bd42
04-11-2012 19:31:10
Hi Marvin Developer,
while doing student courses with MarvinSketch we found the following bug:
The simulated 1H-NMR spectrum does not correspond to the structure symmetry, see attached screenshot.
Best regards, Hans-Ulrich
ChemAxon 5433b8e56b
05-11-2012 11:26:06
Hi Hans-Urlich,
I have moved your question to the Calculator plugin forum, my colleagues will answer for you soon.
Regards,
Istvan
ChemAxon f6a6029129
05-11-2012 16:20:27
Dear Hans-Ulrich,
thank you for reporting this bug. We will notify you in this forum about the version which will contain the fix.
Best regards,
Csaba
User 25d107bd42
05-11-2012 20:45:19
Dear Csaba,
there is another example where the results do not correspond to the symmetry: pyrene.
Best regards, Hans-Ulrich
ChemAxon f6a6029129
06-11-2012 08:19:10
Dear Hans-Ulrich,
I have been able to reproduce this bug, it is due to the same error.
Best regards,
Csaba
User 25d107bd42
06-11-2012 19:04:05
Dear Csaba,
and it does not depend on the input: double bonds or aromatic rings, as it of course must be.
Best regards, Hans-Ulrich
ChemAxon f6a6029129
09-11-2012 14:41:10
Dear Hans-Ulrich,
I have managed to fix this bug, the fix will be released in Marvin 5.12.
Best regards,
Csaba
User 25d107bd42
12-11-2012 18:30:19
Dear Csaba,
good to read this. And I have a question: Is it (once more) possible to get a beta preview version?
I have some more problematic molecules and I would like to test it.
Best regards, Hans-Ulrich
ChemAxon f6a6029129
13-11-2012 08:48:06
Dear Hans-Ulrich,
I will send you a link on Thursday or Friday from which the version containing the NMR bugfix can be downloaded.
Best regards,
Csaba
ChemAxon f6a6029129
14-11-2012 13:03:01
Dear Hans-Ulrich,
the fix will be available in Marvin 5.11.4.
Best regards,
Csaba
User 25d107bd42
25-11-2012 20:57:24
Dear Csaba,
good news! Having now Marvin 5.11.4 it works and shows correct symmetry, see attachment.
Thank you.
Best regards, Hans-Ulrich