Hi,
in principle there should be no restriction on the under limit for the number
of atoms, so I can’t recall exactly why we did put this 'atoms < 3’ restriction
in the code in first instance. So I guess you can safely remove this check and
replace it with a lower limit like 1 or so.
Hans
On
I know nothing about what spectrophores are, but I can tell you all the
molecules you provided have 2 atoms.
The code for spectrophores checks if your molecule has at least 3 atoms.
And gives you the error you've listed if your molecule has less than 3
atoms:
https://github.com/openbabel/openbabel
Hello,
I'm a relatively new Open Babel user. I looked through the archives, but I
couldn't find help for this problem. I apologize if the answer has already
been presented.
I'm using obspectrophore on a large number of mol files. For most of the
files, everything runs smoothly, but for a few I ge
