Hi Geoff,
If you remember my previous emails, the developer version often makes mistake
in assigning SP2-conjugated double bonds in the ring systems. SP2-conjugated
double bond should be cc-cd, but the developer version sometimes assigns cc-cc
that is incorrect.
I compared the mol.cpp file
On 2014-10-24 14:20, Mohammad Mehdi Ghahremanpour wrote:
Hi Geoff,
If you remember my previous emails, the developer version often makes
mistake in assigning SP2-conjugated double bonds in the ring systems.
SP2-conjugated double bond should be cc-cd, but the developer version
sometimes
Hi Geoff,
I used git bisect and rested to this commit
79000d56e85bd94b1eaebbeb79019e4f26b530fe. Some changes you made, particularly
in mol.cpp file disappeared now. But now openbabel uses cc-cd ring conjugated
double bond correctly.
For example, you made some changes to recognize 7-membered
