Ugly depiction of random molecule

User 677b9c22ff

05-12-2009 04:17:09

Hi,


just came across this in Marvin 5.2.2


C[C@H]1[C@H]2CN1[C@@H]1CC[C@@H]3CC[C@H]2[C@H]13


lokks pretty bad in marvin, looks decent in CACTVS gif creator


http://cactus.nci.nih.gov/gifcreator/


See pictures below. Most of the other mols look OK.


 


Oh and the molecule is from GDB13 (random dataset)


http://www.dcb-server.unibe.ch/groups/reymond/gdb/home.html


Actually the latest Marvin View has a very nice speed, its possible to scroll in real-time through the


10 Mio dataset on a Nehalem quad core. Thank you!


Tobias

ChemAxon 25dcd765a3

07-12-2009 19:46:57

Hi,


Thank you for the information.


Please check the result from the forthcoming Marvin 5.3.


with plain clean:  plain_clean.png


and clean with Hydrogenize Center Center option: clean_withStereoH.png


Andras

User 677b9c22ff

07-12-2009 21:04:23

Hello,


that looks much nicer now.


Thank you


Tobias

ChemAxon 25dcd765a3

07-12-2009 21:12:52

We are continuously testing and try to improve the 2D depiction, so reports from failures are welcome.


Thank you


Andras