Re: [Rdkit-discuss] random compound

[Yingfeng W. <ywa...@gm...>]

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 <ywa...@gm...> 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 <gre...@gm...>wrote:
>
>>
>> On Tue, Jul 2, 2013 at 5:20 PM, Yingfeng Wang <ywa...@gm...> 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. :-)
>>
>>
>