Hi Mark,
You haven't shown how the molecules in reagentsRdMolList are constructed,
but from the error message I guess that they have been created without
running any of the sanitization code.
The example transformation you show includes ring information, so it will
generate errors if the
Hi all,
I'm trying to run some chemical reactions using the C++ API. Doing something
like
text = "
[cH1:1]1:[c:2](-[CH2:7]-[CH2:8]-[NH2:9]):[c:3]:[c:4]:[c:5]:[c:6]:1.[#6:11]-[CH1;R0:10]=[OD1]>>[c:1]12:[c:2](-[CH2:7]-[CH2:8]-[NH1:9]-[C:10]-2(-[#6:11])):[c:3]:[c:4]:[c:5]:[c:6]:1c1cc(CCN)ccc1";
Hi Patrick,
Thank you for the code and the links, both are very helpful and exactly what I
needed.
Many thanks
Anthony
Kind regards
Dr Anthony Nash PhD MRSC
Senior Research Scientist
Nuffield Department of Clinical Neurosciences
RMCR Kellogg College
University of Oxford
3 matches
Mail list logo