Re: [Rdkit-discuss] atomic contributions to molecular polarizability

-discuss] atomic contributions to molecular polarizability Hi Jim, On Thu, Jan 10, 2019 at 11:59 PM James T. Metz via Rdkit-discuss wrote:     I would like to calculate and be able to visualize the atomic contributionsto the total molecular polarizability of small organic molecules

Re: [Rdkit-discuss] atomic contributions to molecular polarizability

Hi Jim, On Thu, Jan 10, 2019 at 11:59 PM James T. Metz via Rdkit-discuss < rdkit-discuss@lists.sourceforge.net> wrote: > > I would like to calculate and be able to visualize the atomic > contributions > to the total molecular polarizability of small organic molecules. > Apparently > there is

Re: [Rdkit-discuss] atomic contributions to molecular polarizability

Carlos,     Thank you for your suggestion.  However, rather than wrestle with the technical details of obtaining polarizabilities from new quantum mechanics schemes, I am simply interested in extracting the atomic contributions that are apparently already available for adescriptor called apol wh

[Rdkit-discuss] atomic contributions to molecular polarizability

RDkit Discussion Group,     I would like to calculate and be able to visualize the atomic contributionsto the total molecular polarizability of small organic molecules.  Apparentlythere is a molecular descriptor, apol, that is the sum total from the atomiccontributions to polarizability availabl