vs140580

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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

 

 

@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));

Having  Matrix say A of dimensions n×m

Writing a function that 

Will choose k  columns of the matrix at 

At random where one of the column that is column m is the last column of output matrix that is after choosing k columns from the first m-1 column

We append the column m as last column to the new random matrix and the function returns the new matrix M

Kind help

k can be any big number less than m-1

Save plot directly to a image file say as .jpg or .png 

Directly via maple code.

 

Have a output of similar below form

say

output := table([(3, 6) = ["C-C", 0.99414575], (3, 4) = ["C-C", 1.00000000], (6, 13) = ["C-H", 1.11484141], (2, 7) = ["O-C", 0.99996130], (3, 5) = ["C-C", 1.60953223], (4, 7) = ["C-C", 0.99414575], (3, 7) = ["C-C", 1.61174619], (10, 16) = ["C-H", 0.61996904], (3, 8) = ["C-C", 0.99997800], (6, 7) = ["C-C", 1.60940000], (5, 12) = ["C-H", 0.61992962], (5, 6) = ["C-C", 0.99404781], (8, 10) = ["C-C", 0.99997800], (5, 13) = ["C-H", 0.61992962], (11, 17) = ["C-H", 0.61996904], (4, 5) = ["C-C", 1.60953223], (9, 15) = ["C-H", 0.62000000], (9, 11) = ["C-C", 0.99997800], (4, 6) = ["C-C", 1.61174619], (4, 9) = ["C-C", 0.99997800], (5, 7) = ["C-C", 0.99404781], (10, 11) = ["C-C", 1.00000000], (1, 6) = ["O-C", 0.99996130], (7, 12) = ["C-H", 1.11484141], (8, 14) = ["C-H", 0.62000000]])

Create a function which take the above table as and ouputs an weighted undirected Graph G.

I would like to get undirected graph such that 

condition 

1) We need to form a square matrix say A1 of dimension n cross n where n is the larges among all the integers in the (i,j) that list the above example 17 is the highest among all of the (i,j) sets.

2) then form a weighted square matrix 17 cross 17 where second element of the inside list has to be wiegth in that position 

That is the in the matrix (3,6) and (6,3) should have weight  0.99414575,  in the matrix (3,4) and (4,3) should have weight 1.00000000 etc.

3) Then we need to remove all rows and columns which matches to H

That 

(10, 16) = ["C-H", 0.61996904] here H goes for 16 so we remove Row 16 and Column 16 of A1

again (5, 12) = ["C-H", 0.61992962] here H goes for 12 so we remove Row 12 and Column 12 of A1

so if we could remove all rows and coulmns where H is their in A1 in one go 

as if I remove one row and columns then immedialety row and column number will changes so need to be very careful.

Then the function changes the square weighted matrix to a graph outputs the graph.

The table will of similar form but only thing is number of elements in the table can change.

Kind help

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