I'm not an expert on this, but I think this function just randomizes the
order of the atoms in a molecule. Generating a random molecule for a
particular molecular formula that is consistent with rules of valence is
kind of tricky. If you're interested in doing this sort of thing, you may
want to look at the work of Jean-Louis Reymond.
http://reymond.dcb.unibe.ch/
Pat
On Thu, Jul 4, 2013 at 4:31 PM, Yingfeng Wang <ywang...@gmail.com> wrote:
> This is the case I tested.
>
> from rdkit import Chem
> from rdkit.Chem import Randomize
>
> mymol =
> Chem.MolFromInchi("InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)")
> rmol = Chem.Randomize.RandomizeMol(mymol)
> Chem.MolToInchi(rmol)
>
> Finally, I got the same structure.
>
> InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
>
>
> On Thu, Jul 4, 2013 at 3:35 PM, Yingfeng Wang <ywang...@gmail.com> wrote:
>
>> Dear Greg,
>>
>> Could you please help me to check whether function RandomizeMol(mol) is
>> able to generate a random compound?
>>
>>
>> http://www.rdkit.org/docs/api/rdkit.Chem.Randomize-module.html#RandomizeMol
>>
>> If so, could you please give me more details?
>>
>> Thanks.
>>
>>
>> On Tue, Jul 2, 2013 at 11:22 AM, Greg Landrum <greg.land...@gmail.com>wrote:
>>
>>>
>>> On Tue, Jul 2, 2013 at 5:20 PM, Yingfeng Wang <ywang...@gmail.com>wrote:
>>>
>>>> If I have the formula, is RDKit able to generate a random compound
>>>> based on the given formula?
>>>>
>>>
>>> It's not, but it is kind of an interesting problem to think about.[1]
>>>
>>> -greg
>>> [1] Note: this is absolutely *not* me saying that I'm going to do it. :-)
>>>
>>>
>>
>
>
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