Apologies Bob, will do.
David
On 3 February 2013 20:44, Bob Hanson <[email protected]> wrote:
> 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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