Hi Yingfeng,
Non-aromatic is not a problem, but there's no easy way I can think of off
the top of my head for identifying anti-aromatic systems without making C++
code changes.
If you were willing to limit yourself to simple rings, you could write some
python code to identify all the conjugated
Hi Greg,
Thanks! It works! But, is that possible to fold the fingerprint to smaller
size? np.zeros((100,2048)) still takes a lot of memory...
Best,
Jing
On Wed, Aug 26, 2015 at 11:02 PM, Greg Landrum greg.land...@gmail.com
wrote:
On Thu, Aug 27, 2015 at 3:00 AM, Jing Lu
Hi Jing,
Most fingerprints are binary, thus can be stored as np.bool_, which
compared to double should be 64 times more memory efficient.
Best,
Maciej
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2015-08-27 16:15 GMT+02:00 Jing Lu ajin...@gmail.com:
Hi Greg,
Could anyone please share your experience with identifying non-aromatic
bonds using RDKit? I would greatly appreciate your help.
Yingfeng
On Mon, Aug 24, 2015 at 9:42 PM, Yingfeng Wang ywang...@gmail.com wrote:
Sorry, my previous email has a typo.
According to the following link,
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