MaplePrimes - Quantum Chemistry Toolbox from RDMChem Posts and Questions

From XYZ → hydrogen-depleted heavy-atom covalent bonds only molecule in Maple

vs140580 — Sun, 21 Sep 2025 17:29:36 Z

I want to convert an XYZ file into a hydrogen-depleted heavy-atom molecule in Maple. Since XYZ has only coordinates, I’ll infer bonds by comparing inter-atomic distances to the sum of covalent radii ± tolerance, then remove hydrogens and output a heavy-atom molecule with only these bonds. What tolerances are sensible, and is there any built-in way in Maple to do this? Kind help with a maple code to do this.

Maple 2023 toolbox regarding

vs140580 — Mon, 22 May 2023 13:37:38 Z

I had purchached reseach licience Maple 2022 towards the end of 2022 only and Quantum Chemistry Toolbox I purchased in Feb 2022 only.

Now i find significant update in toolbox in just 3 months. Now guide me how should i address this issuse.

I had to take loan in india to buy the toolbox.

It is only 3 months.

Can you suggest me how solve the problem to get the update without spending again.

What is the way guide someone.

Make the molecule hydrogen explicit using code

vs140580 — Sun, 19 Feb 2023 07:31:31 Z

Is their anyway in by which given a molecule I can code to get the hydrogen depleted form of the molecule using Maplesoft quantum chemistry toolbox

After hydrogen depleted get the BondDistances table of that depleted molecule structure

issue with PlotMolecule

vs140580 — Sat, 18 Feb 2023 16:16:51 Z

@David Mazziotti

I just purchased the quantum chemistry package

The plotmolecule is not giving the correct structure of the attached xyz file can you please confirm and help

I am attaching

A.xyz as A.txt
Please rename it .xyz as maple is not allowing to attach a xyz file.

XYZ file : A.txt Rename as xyz

Image file of the molecule which is expected:

Image coming from maple code:

It can be observed that the bond between yellow (Sulfur ) and carbon missing

Code given below I typed

restart;
with(QuantumChemistry);
molecule := ReadXYZ("A.xyz");
print(PlotMolecule(molecule));

How to read smiles file using quantum chemistry toolbox

vs140580 — Tue, 24 Jan 2023 13:03:17 Z

How to read the topological structure of chemical from a SMILES file in Maple

As I want only the physical structure of the molecule

Like in molecular data it gives the bonds of topology {1,2} like the structure it gives

As SMILES can give 2D structure to me

Kind help how to do

Can we be able get molecular data for a novel molecule

vs140580 — Tue, 10 Jan 2023 15:19:05 Z

If I draw a new molecule in chemdraw and save can we input it in someway and get the 3D coordinates , 2D , and many other details which we can get from the structure.

As I am new and I am planning to buy this toolbox please kind help