Hi,
I am just wondering does rdkit support the functionality of get descriptors value for single atoms of a molecules. For example, in cdk, they have following function: // mol is molecule object; atoms.get(i) returns a single atoms // descriptor.calculate will calculate the descriptor value for the atoms.get(i) in mol IDescriptorResult res = descriptor.calculate(atoms.get(i), mol).getValue(); For example, I want to calculate the RDF of the molecules (rdkit.Chem.rdMolDescriptors.CalcRDF), After I called Chem.rdMolDescriptors.CalcRDF(mol), I got a large list with RDF values; then I tried the following >>> Chem.rdMolDescriptors.CalcRDF(mol,2) Traceback (most recent call last): File "<stdin>", line 1, in <module> ValueError: Bad Conformer Id So I assume that the Conformer Id correspond to each individual atoms? Thank you so much! Xuan
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