Hi, In theory any file type, sdf, mol, mol2 etc.
I can manually open the file in a text editor and look for z-coordinates but I was wondering if there was some way to detect this automatically so I can include it in a shell script. Cheers, Chris > On 7 Mar 2020, at 08:49, Amanda Loshbaugh <aloshba...@lyell.com> wrote: > > What kind of file? > > Can you open it in a text editor and see if it contains geometric > coordinates? Or do you need an automated process? > > On Fri, Mar 6, 2020, 10:16 PM Chris Swain via OpenBabel-discuss > <openbabel-discuss@lists.sourceforge.net > <mailto:openbabel-discuss@lists.sourceforge.net>> wrote: > Hi, > > Is there a way to tell, using the command line, if a file contains a 2D or 3D > structure? > > Cheers > > Chris > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > <mailto:OpenBabel-discuss@lists.sourceforge.net> > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > <https://lists.sourceforge.net/lists/listinfo/openbabel-discuss> > > > > > The information contained in this message may be confidential, privileged and > protected from disclosure. If the reader of this message is not the intended > recipient, you are hereby notified that any dissemination, distribution or > copying of this communication is strictly prohibited. If you have received > this communication in error, please notify us immediately by email or > telephone and destroy all copies of the original message. > > Thank you.
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