Hi John,
The depiction I am using includes some custom highlighting of matched
atom neighborhoods and cropping around the matches. E.g. here:
http://coffer.informatik.uni-mainz.de/depictMatch?smiles=C1%5BC%40H%5D%28%5BC%40%40H%5D%28OC2%3DCC%28%3DCC%28%3DC21%29O%29O%29C3%3DCC%28%3DC%28C%3DC3%29O%29O%29O&size=150&atoms=3,4,5,9&highlightOutgoingBonds=true&crop=true&activating=true
This is why I did not use the new DepictionGenerator yet, because I
thought it might require some effort to change the code. But I will keep
this in mind.
Martin
Am 03.01.2017 um 13:13 schrieb John M:
For comparison:
Inline images 1
On 3 January 2017 at 12:13, John M <john.wilkinson...@gmail.com
<mailto:john.wilkinson...@gmail.com>> wrote:
Looks cool. Any chance of updating the depictions?
Inline images 3
That's the old code and the renderer that didn't but hydrogens on
the atoms by default.
John
On 3 January 2017 at 12:08, Martin Gütlein <guetl...@posteo.de
<mailto:guetl...@posteo.de>> wrote:
Hi,
Based on the awesome CDK, we built a free QSAR web-service to
predict
chemical compounds:
http://coffer.informatik.uni-mainz.de
<http://coffer.informatik.uni-mainz.de>
Please give it a try if you like.
Kind regards (and sorry for the shameless ad),
Martin Gütlein
P.S.: The corresponding paper can be found here:
http://jcheminf.springeropen.com/articles/10.1186/s13321-016-0173-z
<http://jcheminf.springeropen.com/articles/10.1186/s13321-016-0173-z>
--
Dr. Martin Gütlein
Phone:
+49 (0)6131 39 23336
<tel:%2B49%20%280%296131%2039%2023336> (office)
+49 (0)177 623 9499 <tel:%2B49%20%280%29177%20623%209499> (mobile)
Email:
guetl...@uni-mainz.de <mailto:guetl...@uni-mainz.de>
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