Re: [Rdkit-discuss] Is that possible to get features/descriptors for single atoms in a molecule

Conformer is related to 3D conformer of the molecule (not atoms but one of the possible conformer of the 3D representatives if there is more than one) De : Cao Xuan Date : dimanche, 4 novembre 2018 à 07:15 À : "rdkit-discuss@lists.sourceforge.net" Objet : [Rdkit-discuss] Is that possible to

Re: [Rdkit-discuss] Is that possible to get features/descriptors for single atoms in a molecule

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 Date : dimanche, 4 novembre 2018 à 07:15 À : "rdkit-discuss@lists.sourceforge.net" Objet : [Rdkit-discuss] Is that possible to get

[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