Re: [Rdkit-discuss] Calculating the MOE vsa_acc descriptor using the rdkit (or other Open Source software)?

Hi Richard, You can calculate the per-atom contributions to the surface area with _CalcLabuteASAContribs: http://www.rdkit.org/Python_Docs/rdkit.Chem.rdMolDescriptors-module.html#_CalcLabuteASAContribs If you have the MOE SMARTS for "pure hydrogen bond acceptors", the following is the Python I

Re: [Rdkit-discuss] Calculating the MOE vsa_acc descriptor using the rdkit (or other Open Source software)?

Hi Richard, Have you thought about an implementation similar to the way TPSA has been designed? https://doi.org/10.1021/jm000942e Best, Grégori > On 19 Feb 2018, at 19:36, Richard Marchese Robinson > wrote: > > Dear Rdkit Team, > > Please excuse me if I

[Rdkit-discuss] Calculating the MOE vsa_acc descriptor using the rdkit (or other Open Source software)?

Dear Rdkit Team, Please excuse me if I am overlooking something, but it does not seem possible to calculate the MOE vsa_acc descriptor using the Rdkit. Is that correct?