Multiwfn forum

AlessioM

Member

Registered: 2022-10-11

Posts: 11

Topological index

Dear Tian Lu,

I'd like to ask you if it is possible to get a topological index similar to the Kier-Hall topological index using MULTIWFN?

If not, could you suggest me a way ? or other descriptors relatively close to the topological index?

I'd like to have such an index because I'd like to use it as molecular descriptors, I have .log and .fchk files of full optimised geometry.

Thanks a lot

My Best

Alessio

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Topological index

Dear Alessio,

I am not familiar with this index. If it is defined based on electronic structure, perhaps after some modifications of Multiwfn, the index could be readily calculated. I need detailed definition of this index to answer your question.

Best,

Tian

AlessioM

Member

Registered: 2022-10-11

Posts: 11

Re: Topological index

Dear Prof Tian Lu,

as far as i know this kier-hall index, also know as connectivity index, is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound.Molecular graph is a representation in which the atoms are vertices and bonds are the edges.

I have found in literature that similar index to topological already cited are: Quantum Similarity Related Indices (QSRI).

As reported here: "Quantum similarity topological indices definition, analysis and comparison with classical molecular topological indices"

paper by Emili Besalú (Universitat de Girona) Ramon Carbó-Dorca (Universitat de Girona) january 1995, sorry but i can't find the DOI.

Maybe this can clarify my previous question.

Thanks a lot

Alessio

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Topological index

Dear Alessio,

According to your representation, this index is not directly relevant to the scope of Multiwfn developement. I suggest you seeking help from community of cheminformatics softwares, such as OpenBabel and RDkit.

Best regards,

Tian