David, please switch to the developer list. This is the user list. Not a big
deal.
Sent from my stupid iPhone
On Feb 3, 2013, at 1:00 PM, N David Brown <[email protected]> wrote:
> 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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