Dear Cao Xuan, You need to have a 3D molecule for RDF computation + RDF by definition is not local but global to a molecule.
BR, Guillaume De : Cao Xuan <danis....@hotmail.com> Date : dimanche, 4 novembre 2018 à 07:15 À : "rdkit-discuss@lists.sourceforge.net" <rdkit-discuss@lists.sourceforge.net> Objet : [Rdkit-discuss] Is that possible to get features/descriptors for single atoms in a molecule 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 *********************************************************************************** DISCLAIMER This email and any files transmitted with it, including replies and forwarded copies (which may contain alterations) subsequently transmitted from Firmenich, are confidential and solely for the use of the intended recipient. The contents do not represent the opinion of Firmenich except to the extent that it relates to their official business. ***********************************************************************************
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