thank you Paolo for this help, I will study the code and try it,
best regards
Alfredo
Enviado desde BlueMail
En 28 de junio de 2018 17:08, en 17:08, Paolo Tosco
<paolo.tosco.m...@gmail.com> escribió:
>Dear Alfredo,
>
>if you wish to keep only the largest disconnected fragment you may try
>the following:
>
>mols = list(rdmolops.GetMolFrags(mol, asMols = True))
>if (mols):
> mols.sort(reverse = True, key = lambda m: m.GetNumAtoms())
> mol = mols[0]
>
>Hope that helps, cheers
>p.
>
>On 06/28/18 19:38, Alfredo Quevedo wrote:
>> Good afternoon,
>>
>> I would like to filter out small fragments from a list of molecules
>> using the below strategy:
>>
>> from rdkit import Chem
>> from rdkit.Chem import AllChem
>> from rdkit.Chem import SaltRemover fragment
>>
>> remover=SaltRemover.SaltRemover()
>> mol=Chem.MolFromSmiles('CCC.CC')
>> res=remover.StripMol(mol)
>> print(res.GetNumAtoms())
>>
>>
>> I am getting 5 atoms as output, so the ´CC´ is not being stripped
>(the
>> script workd ok for salts). Is there any way of filtering non salts
>> small fragments?
>>
>> thank you very much in advance,
>>
>> regards,
>>
>> Alfredo
>>
>>
>>
>>
>>
>>
>>
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