| 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).
|
|
|
|
Search
Help
Members
Register
Login
Home
