User 6b0477c86d
23-04-2007 15:32:12
Hi,
I'm looking into cleaning structures according to a template and can't manage to change anything to my starting file.
The "full cleaning" (recalculating the atom coordinates) works fine but doesn't quite get the right orientation and I'm worried this could change over time.
I can't provide the structures I'm working with for confidentiality reason, but I'm attaching the template I use.
I'm actually not sure of the right file type to use (which might be the problem) but I've tried SDfile, MRV file & SMILES file with the same result.
Thanks in advance for any help on this.
Regards,
Geoffroy.
I'm looking into cleaning structures according to a template and can't manage to change anything to my starting file.
The "full cleaning" (recalculating the atom coordinates) works fine but doesn't quite get the right orientation and I'm worried this could change over time.
I can't provide the structures I'm working with for confidentiality reason, but I'm attaching the template I use.
I'm actually not sure of the right file type to use (which might be the problem) but I've tried SDfile, MRV file & SMILES file with the same result.
Thanks in advance for any help on this.
Regards,
Geoffroy.