On 16 April 2014 19:13, Christos Kannas <[email protected]> wrote:
> Chem.PathToSubmol(mol, path)
Hi there Christos,
Many thanks for your reply (and idea of using nbviewer)
There is still something strange happening which I cannot figure out - my
atom index is a tuple with six elements - and in the resulting "submol" I
get seven atoms. Also the ring is opened in a chain (so some of the
properties are changing).
A simple example here:
http://nbviewer.ipython.org/gist/anonymous/10964449
Any ideas?
-
Jean-Paul Ebejer
Early Stage Researcher
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