On Thu, Jul 8, 2010 at 10:13 AM, Noel O'Boyle wrote:
> On 8 July 2010 08:08, Hans De Winter wrote:
>>> On Wed, Jul 7, 2010 at 6:54 PM, Geoffrey Hutchison
>>> wrote:
>
> isomorph code (identity checking), so in the meanwhile we would have
> to specify a convention such as all molecule
On 8 July 2010 08:08, Hans De Winter wrote:
>> On Wed, Jul 7, 2010 at 6:54 PM, Geoffrey Hutchison
>> wrote:
isomorph code (identity checking), so in the meanwhile we would have
to specify a convention such as all molecules with the same title are
the same.
>>>
>>> I've been th
> On Wed, Jul 7, 2010 at 6:54 PM, Geoffrey Hutchison
> wrote:
>>> isomorph code (identity checking), so in the meanwhile we would have
>>> to specify a convention such as all molecules with the same title
>>> are
>>> the same.
>>
>> I've been thinking about this for a while. The easiest detectio
On 7/7/10 11:20 AM, Tim Vandermeersch wrote:
> On Wed, Jul 7, 2010 at 6:54 PM, Geoffrey Hutchison
> wrote:
>>> isomorph code (identity checking), so in the meanwhile we would have
>>> to specify a convention such as all molecules with the same title are
>>> the same.
>>
>> I've been thinking abou
On Wed, Jul 7, 2010 at 6:54 PM, Geoffrey Hutchison
wrote:
>> isomorph code (identity checking), so in the meanwhile we would have
>> to specify a convention such as all molecules with the same title are
>> the same.
>
> I've been thinking about this for a while. The easiest detection is that:
> a)
> isomorph code (identity checking), so in the meanwhile we would have
> to specify a convention such as all molecules with the same title are
> the same.
I've been thinking about this for a while. The easiest detection is that:
a) The number of atoms is the same
b) The element list is the same (a
Hi Hans,
Currently it doesn't do that automatically. Nor is it possible to
specify an option to do it. However, I think this *could* be added,
right, Chris? The only problem is that we don't currently have
isomorph code (identity checking), so in the meanwhile we would have
to specify a convention
