On Thu, May 10, 2012 at 6:44 AM, Noel O'Boyle wrote:
> Can you confirm that this does not affect canonical labels for regular
> molecules?
It actually only affects molecules with two or more disconnected
fragments (e.g. "OCO.Br.Br"). The canonical labels are computed
separately for each fragment
Can you confirm that this does not affect canonical labels for regular
molecules?
And just a matter of interest, what do you use the fragment canonical
labels for?
- Noel
On 4 May 2012 22:20, Craig James wrote:
> I just checked in a simple but important change to canon.cpp. It's been a
> long
I just checked in a simple but important change to canon.cpp. It's been a
long time since I worked on this stuff and the canon.cpp file is completely
rewritten, so if someone familiar with this file could check it, I'd
appreciate it. Here's the SVN comment:
"Fixed a bug in CalcCanonicalLabels():
