Re: [Rdkit-discuss] Atom object comparison in python

Thanks Paolo. Makes sense. On 1/8/2021 4:54 AM, Paolo Tosco wrote: Hi Brian, when you fetch a Chem.Atom object from a Chem.Mol a Python object is created on-the-fly that wraps the underlying C++ object. Every time you do this, a new Python object is created. This does not apply only to GetNei

Re: [Rdkit-discuss] Polar surface area unit

Dear Navid, (T)PSA is typically measured in angstroms squared (A^2). You may also want to have a look at https://peter-ertl.com/reprints/Ertl-JMC-43-3714-2000.pdf Best, Nils Am 08.01.2021 um 15:46 schrieb Navid Shervani-Tabar: Dear RDKiters, I was wondering what is the unit for the calcula

[Rdkit-discuss] Polar surface area unit

Dear RDKiters, I was wondering what is the unit for the calculated polar surface area using the "Descriptors.TPSA" function. Thanks, Navid ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rd

Re: [Rdkit-discuss] Get conformers as independent mols?

Dear Gustavo, As Omar described, you can get each conformer with confId. Here is an example for rendering multiple confromers with py3Dmol. https://gist.github.com/iwatobipen/1fbf30ed6c21a4016ec4885c7fd614ed I hope this will help you. Thanks, Taka 2021年1月8日(金) 8:48 Omar H94 : > Dear Gustavo,

Re: [Rdkit-discuss] Atom object comparison in python

Hi Brian, when you fetch a Chem.Atom object from a Chem.Mol a Python object is created on-the-fly that wraps the underlying C++ object. Every time you do this, a new Python object is created. This does not apply only to GetNeighbors(); please see an example below: In [1]: from rdkit import Chem