thank you much much Andrew for this detailed explanation
regards
Alfredo
Enviado desde BlueMail
En 29 de junio de 2018 07:02, en 07:02, Andrew Dalke
<da...@dalkescientific.com> escribió:
>On Jun 28, 2018, at 22:08, Paolo Tosco <paolo.tosco.m...@gmail.com>
>wrote:
>> 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]
>
>A somewhat simpler .. or at least shorter ... version is:
>
>mols = rdmolops.GetMolFrags(mol, asMols = True)
>mol = max(mols, default=mol, key=lambda m: m.GetNumAtoms())
>
>The max() function goes through the molecules that GetMolFrag returns.
>
>If the list is empty, it returns the 'default' value, which is the
>original molecule. (This is what Paolo's code does. Another option is
>to use None as the default value.)
>
>Otherwise, since 'key' is specified, its value is used as a function to
>determine a value for each molecule. That is, for each term 'm' in the
>list of 'mols', it computes m.GetNumAtoms(), and uses that return value
>to select an object with the maximum value.
>
>In this case, it selects a molfrag output molecule with the most atoms.
>
>I think I've just added a topic to cover for the upcoming Python/RDKit
>training session in September! :)
>
>For those interested, remember to sign up soon.
>
>Cheers,
>
> Andrew
> da...@dalkescientific.com
>
>
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