vs140580

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These are questions asked by vs140580

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

How to perform PCR principal component Regression and PLS partial least squares Regression in Maple?

I have list say like this

[(0, 1), (1, 2), (1, 10), (2, 3), (3, 4), (4, 5), (4, 9), (5, 6), (6, 7), (7, 8), (8, 9), (10, 11), (11, 12), (11, 16), (12, 13), (13, 14), (14, 15), (15, 16)]

 

I want to convert it to

{{0,1},{1,2},{1,10},{2,3},.........}

And print the ouput to a file 

This I want the output as 

 

Graph({{0,1},{1,2},{1,10},{2,3},.........})

 

So that i can save the graph

like that all the order pairs in the above list 

 

I have given one list above here 

But if I have a list of lists like this below

[[(0, 1), (1, 2), (1, 10), (2, 3), (3, 4), (4, 5), (4, 9), (5, 6), (6, 7), (7, 8), (8, 9), (10, 11), (11, 12), (11, 16), (12, 13), (13, 14), (14, 15), (15, 16)], [(0, 10), (1, 2), (1, 9), (2, 3), (3, 4), (4, 5), (4, 9), (5, 6), (6, 7), (7, 8), (8, 9), (10, 11), (11, 12), (11, 16), (12, 13), (13, 14), (14, 15), (15, 16)],.......]

Like this their will be many say n element then I need to a list as 

[{{0,1},{1,2},{1,10},......}, {{0,10},......}, ....]

I ask for a list of graphs as I want the first graph in the first place only , second in the second place only.

Kind help

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 

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

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