openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » Conformers and xyz (How to get more of them and how to export)

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

Conformers and xyz [message #661]

Thu, 10 October 2019 22:15

lutek14
Messages: 3
Registered: October 2019

Junior Member

Hello!
DataWarrior looks pretty awesome, however I'd like to know two things:
a) is it possible to generate chosen number of conformers (e.g. 10 instead of 2)?
b) is it possible to export CONFORMERS (as .xyz or .mol format), so they can be used in other programs?
Thank You

Report message to a moderator

Re: Conformers and xyz [message #666 is a reply to message #661]

Fri, 11 October 2019 19:06

thomas
Messages: 715
Registered: June 2014

Senior Member

Yes to both questions. When generating, you may define any number of conformers and choose an SD-file as output format. This is explained here: http://www.openmolecules.org/help/conformers.html#Generate

In the upcoming update one may also generate and store conformer sets within one row. When such a DataWarrior window is exported into an SD-file, then the conformer ensemble is stored as individual conformers. The currently downloadable beta version already contains that functionality (download link for replacement files: openmolecules.org/datawarrior/dw500win.zip for Windows, dw500x.zip for Linux/Mac).

Report message to a moderator

Previous Topic:	Aligning molecules to a common substructure
Next Topic:	Set 3D View Alignment

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Thu Nov 21 23:42:38 CET 2024

Total time taken to generate the page: 0.03325 seconds