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> wrote:
> Hi,
>
> Is there a way to tell, using the com
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 w
Hi,
Is there a way to tell, using the command line, if a file contains a 2D or 3D
structure?
Cheers
Chris
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> Fingerprints are 1D therefore similarity search is 1D. To my knowledge there
> is no shape similarity search in OB.
The Spectrophore techniques are shape dependent.
http://openbabel.org/docs/current/Fingerprints/spectrophore.html
-Geoff
-
Fingerprints are 1D therefore similarity search is 1D. To
my knowledge there is no shape similarity search in OB.
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
W dniu 23 kwietnia 2012 09:20 użytkownik Jochen Schreiber <
joc...@googlemail.com> napisał:
> Hello guys,
Hello guys,
i need a fast answer.
Is the similarity search in babel 2D or 3D?
Greetz,
Jochen Schreiber
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