Hi Greg,
I want to compare reactant templates and product templates to reactant
templates.
I know its not robust and it will fail in some cases, but I have to find a
working solution at least for most of the cases.
Regards,
Christos
Christos Kannas
Researcher
Ph.D Student
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On 12 May 2014 20:20, Greg Landrum <greg.land...@gmail.com> wrote:
> Hi Christos,
>
> On Mon, May 12, 2014 at 12:35 PM, Christos Kannas
> <chriskan...@gmail.com>wrote:
>
>>
>> I've noticed the following:
>> >>> m = Chem.MolFromSmarts("[O]=[O+]-[O-]")
>> >>> print Chem.MolToSmarts(m)
>> O=[O&+]-[O&-]
>> >>> print Chem.MolToSmiles(m)
>> O=OO
>>
>> In order to have a correct SMILES for it I do:
>> >>> smiles = Chem.MolToSmarts(m).replace("&". "")
>> >>> m1 = Chem.MolFromSmiles(smiles)
>> >>> print Chem.MolToSmiles(m1)
>> O=[O+]-[O-]
>>
>
> Just a general comment: there's really no reason to expect that you should
> be able to sensibly and accurately convert a molecule with query features
> (which is what you get from MolFromSmarts) into SMILES. Why are you trying
> to do this?
>
> The hack you propose above will work in many cases, but it's certainly not
> robust.
>
> -greg
>
>
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