thank you Hideyoshi for your feedback.
regards
Alfredo
Enviado desde BlueMail
En 28 de junio de 2018 21:43, en 21:43, "藤秀義" <hideyoshif...@gmail.com>
escribió:
>Dear Alfredo,
>
>Although not strictly based on the number of atoms, but on the length
>of
>SMILES string, the simplest way is using Python built-in functions as
>follows:
>
>smiles = 'CCC.CC'
>fragment = max(smiles.split('.'), key=len)
>print (fragment)
>
>Best regards,
>
>Hideyoshi
>
>
>thank you Paolo for this help, I will study the code and try it,
>>
>> best regards
>>
>> Alfredo
>>
>> Enviado desde BlueMail <http://www.bluemail.me/r?b=13187>
>>
>> En 28 de junio de 2018, 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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>>
>>
>>
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