Hi Angel,
Yes I'm aware xyz doesn't provide connectivity information, that's why I
disabled autobond so non were predicted. I'm circumventing the CACTVS
system so SMILES structures can have positions generated locally instead
using a handcrafted method.
Maybe mol format will solve the problem then. I'll try generating that and
specify bonds explicitly there.
Thank you for suggesting this.
David
On 3 February 2013 17:57, Angel Herráez <[email protected]> wrote:
Hi David
>
> I don't know about doing this at the development level, but with scripting
> he
> regular app or applet:
>
> xyz format does not provide connectivity (bonds)
>
> mol format is also quite simple and does include bond information
>
>
>
>
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