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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