openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » Axial chirality (Does DataWarrior support Axial chirality?)

Show: Today's Messages :: Polls :: Message Navigator

Re: Axial chirality [message #1066 is a reply to message #1065]

Fri, 11 September 2020 11:37

nbehrnd
Messages: 211
Registered: June 2019

Senior Member

Possibly the scrutiny for P/M in simpler biphenyls differs from the one in larger systems with axial chirality when structures are drawn in the sketcher from scratch:

index.php?t=getfile&id=269&private=0

As a bit lengthy work-around: I redrew two structures like the one drawn by you outside DW. After their export as .mol (including 3D coordinates), they were converted with openbabel into an .sdf in common. DW apparently recognized the chirality (both.dwar, attached):

index.php?t=getfile&id=271&private=0

Attachment: diff.png
(Size: 41.12KB, Downloaded 702 times)
Attachment: both.dwar
(Size: 2.21KB, Downloaded 253 times)
Attachment: then3D.png
(Size: 34.81KB, Downloaded 827 times)
Attachment: both.sdf
(Size: 7.32KB, Downloaded 257 times)

Report message to a moderator

[Message index]

		Axial chirality By: zhentg on Wed, 09 September 2020 02:46
		Re: Axial chirality By: nbehrnd on Fri, 11 September 2020 11:37
		Re: Axial chirality By: thomas on Sun, 13 September 2020 12:04
		Re: Axial chirality By: zhentg on Wed, 16 September 2020 02:07
		Re: Axial chirality By: thomas on Fri, 02 October 2020 11:37
		Re: Axial chirality By: zhentg on Wed, 16 September 2020 02:03

Previous Topic:	Lilly Medchem Rules
Next Topic:	Column Background Colors

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed May 15 11:13:47 CEST 2024

Total time taken to generate the page: 0.05955 seconds