Questions tagged [cheminformatics]

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10
votes
2answers
574 views

RDkit: While converting a *.sdf file to fingerprint, I'm facing several errors

suppl = Chem.SDMolSupplier('1.sdf') for mol in suppl: if mol is None: continue # print(mol.GetNumAtoms()) fps = [Chem.RDKFingerprint(x) for x in supply] I am ...
17
votes
6answers
320 views

What are the applications of chemical graph theory?

Graph theory was originally introduced in computer science to study data structure. Chemists also introduced graph theory to study the relation between structure and properties for molecular compounds....
15
votes
2answers
181 views

What are the best fingerprints to characterize molecules?

When working with libraries of thousand of molecules or with de novo design (using combinatorial chemistry), it is usual to filter the libraries using as a criterion the molecular similarity. The ...
15
votes
1answer
101 views

Types of Discrete molecular models

It is often assumed in cheminformatics that molecules with similar physical structure tend to have similar chemical properties [1]. Based on this, our group has used discrete graphs as a model for the ...