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Tagged with smiles cheminformatics
2 questions
5
votes
0
answers
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Butina cluster over a 300 million SMILES
I have a dataset with approximately 300 million SMILES strings, for which I want to apply Butina clustering and extract the Tanimoto similarity matrix to visualize the PCA of this matrix.
Since I have ...
Manuel Ravasqueira
4
votes
1
answer
731
views
How to do SMARTS reaction substructure mapping with RDKit
I have been trying to use the RDKit's reaction substructure matching for some time. I want to match all reactions where a C-H bond is being broken to form a new C-C bond.
This is my code:
...
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