[Rdkit-discuss] Different indexations for a 3D and 2D molecule.

Hi, I remark that the indexation of a molecule extracted of sdf file and the molecule created from the smiles of this molecule (even after having applied AllChem.Compute2DCoords()) are not the same. Is there a method to obtain the same indexation. Sincerely.

[Rdkit-discuss] descriptors beyond rotatable bond count and possible correlations with entropy

RDkit users, Is there a RDkit descriptor (or code) to determine the largest number of contiguous rotatable bonds in a small molecule? Hmmm... it seems likely that ligand conformational flexibility might be somehow related to the entropy component of ligand binding. Has anyone made

[Rdkit-discuss] Capturing 3D Conformational Flexibility in a Single Descriptor

Hello all, I am trying to calculate 3D Descriptors following this publication: "*Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor"*, Jerome G. P. Wicker and Richard I. Cooper. J. Chem. Inf. Model. 2016, 56, 2347−2352 I am essentially using the same

Re: [Rdkit-discuss] Different indexations for a 3D and 2D molecule.

Dear Pascal, To my knowledge, Chem.MolToSmiles exports a molecule to Smiles format using RDKit's own indexation scheme, so it can be different from the one found in a SDF file. A work-around to get the same indexation would be to change the atom ranks directly in the Mol objects. To achieve