openmolecules.org Forum: Functionality » Export Superimposed structures

Home » DataWarrior » Functionality » Export Superimposed structures

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

Re: Export Superimposed structures [message #1609 is a reply to message #1593]

Sun, 15 May 2022 17:08

thomas
Messages: 672
Registered: June 2014

Senior Member

Yes. Admittedly, it is not really obvious. The Superimpose method creates a new (hidden) column 'Best Match'. It is hidden, because in most cases it contains just the same structure from the 'Structure' column. The new aligned 3D-coordinates are stored as another hidden column assigned to 'Best match'. Thus, use 'File->Save Special->SD File'. In the dialog choose 'Best match' as structure column and 'Superposition' as coordinates. Then you may also choose 'Include Reference Molecule' to also include the superposition target molecule oin the SD-file.

/forum/index.php?t=getfile&id=550&private=0