ot used to this format.
>
>
>
> Best wishes
>
>
>
> Volker
>
>
>
> *Von:* Geoffrey Hutchison [mailto:geoff.hutchi...@gmail.com]
> *Gesendet:* Dienstag, 12. September 2017 22:04
> *An:* Volker Settels
> *Cc:* openbabel-disc...@lists.sf.net
> *Betr
to XYZ (Volker Settels)
>
>
> --
>
> Message: 1
> Date: Wed, 13 Sep 2017 12:35:29 +
> From: Volker Settels
> To: Geoffrey Hutchison
> Cc: "openbabel-disc...@lists.sf.net"
> Subject: Re: [Open Babel] Conversion SMILES to XYZ
> Message-ID:
&
in the sdf
format? I am not used to this format.
Best wishes
Volker
Von: Geoffrey Hutchison [mailto:geoff.hutchi...@gmail.com]
Gesendet: Dienstag, 12. September 2017 22:04
An: Volker Settels
Cc: openbabel-disc...@lists.sf.net
Betreff: Re: [Open Babel] Conversion SMILES to XYZ
That likely won&#
That likely won't work, because in general the SMILES doesn't include hydrogens.
If you want to follow double-bonds, I recommend converting to a file format
with bonding information, e.g., SDF.
Best regards,
-Geoff
> this is a question regarding the conversion of SMILES to xyz. I have to
> ide
Hello,
this is a question regarding the conversion of SMILES to xyz. I have to
identify atoms in the generated xyz file, which are involved in double bonds
with fixed stereochemistry according to the SMILES. A fast solution would be
just to count atoms until '/' or '\' is found in the SMILES. B
