I'm not sure why you'd want to reimplement something that's already there,
but if this works better for you...
the easiest way to get a single function you could call would be to do
something like:
In [18]: def MolToGenericScaffold(mol):
...: return
MurckoScaffold.MakeScaffoldGeneric(Murc
On 27/04/2021 10:12, Francois Berenger wrote:
On 26/04/2021 23:35, Greg Landrum wrote:
Hi Francois,
The implementation which is there does, I believe, the right thing.
However... first you need to find the Murcko Scaffold, then you can
convert that scaffold to the generic form:
In [5]: m = Ch
On 26/04/2021 23:35, Greg Landrum wrote:
Hi Francois,
The implementation which is there does, I believe, the right thing.
However... first you need to find the Murcko Scaffold, then you can
convert that scaffold to the generic form:
In [5]: m = Chem.MolFromSmiles('CCc1ccc(O)cc1C(=O)C1CC1')
In
Hi Francois,
The implementation which is there does, I believe, the right thing.
However... first you need to find the Murcko Scaffold, then you can convert
that scaffold to the generic form:
In [5]: m = Chem.MolFromSmiles('CCc1ccc(O)cc1C(=O)C1CC1')
In [6]: scaff = MurckoScaffold.GetScaffoldForMo
Hello,
I am trying MurckoScaffold.MakeScaffoldGeneric(mol),
but this keeps the side chains.
While my understanding of BM scaffolds is that only rings
and ring linkers should be kept.
The fact that the rdkit implementation keeps the
side chains makes Murcko scaffolds a much less powerful filter
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