vs140580

495 Reputation

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5 years, 106 days

MaplePrimes Activity


These are questions asked by vs140580

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.

Respected sir,

I sincerly apologize to take your valuable time.

kind help with construction of function for the question in the word file attached.

Kind help please it may be simple too.

Kind_help.pdf

How to Call a maple code from inside a python code in jupyter say or sypder.

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.

This is from a graph G with vertex set {0,1,2,3,4,5,6,7,8,9} always labelled from {0,1,2,3,...,n-1}

L:=[{{0, 1}, {0, 3}, {0, 5}, {0, 7}, {2, 9}}, {{0, 1}, {0, 3}, {0, 5}, {0, 7}, {4, 9}}, {{0, 1}, {0, 3}, {0, 5}, {0, 7}, {6, 9}}, {{0, 1}, {0, 3}, {0, 5}, {0, 7}, {8, 9}}, {{0, 1}, {0, 3}, {0, 5}, {0, 9}, {2, 7}}, {{0, 1}, {0, 3}, {0, 5}, {0, 9}, {4, 7}}, {{0, 1}, {0, 3}, {0, 5}, {0, 9}, {6, 7}}, {{0, 1}, {0, 3}, {0, 5}, {0, 9}, {7, 8}}, {{0, 1}, {0, 3}, {0, 7}, {0, 9}, {2, 5}}, {{0, 1}, {0, 3}, {0, 7}, {0, 9}, {4, 5}}, {{0, 1}, {0, 3}, {0, 7}, {0, 9}, {5, 6}}, {{0, 1}, {0, 3}, {0, 7}, {0, 9}, {5, 8}}, {{0, 1}, {0, 5}, {0, 7}, {0, 9}, {2, 3}}, {{0, 1}, {0, 5}, {0, 7}, {0, 9}, {3, 4}}, {{0, 1}, {0, 5}, {0, 7}, {0, 9}, {3, 6}}, {{0, 1}, {0, 5}, {0, 7}, {0, 9}, {3, 8}}, {{0, 1}, {1, 2}, {1, 4}, {1, 6}, {3, 8}}, {{0, 1}, {1, 2}, {1, 4}, {1, 6}, {5, 8}}, {{0, 1}, {1, 2}, {1, 4}, {1, 6}, {7, 8}}, {{0, 1}, {1, 2}, {1, 4}, {1, 6}, {8, 9}}, {{0, 1}, {1, 2}, {1, 4}, {1, 8}, {3, 6}}, {{0, 1}, {1, 2}, {1, 4}, {1, 8}, {5, 6}}, {{0, 1}, {1, 2}, {1, 4}, {1, 8}, {6, 7}}, {{0, 1}, {1, 2}, {1, 4}, {1, 8}, {6, 9}}, {{0, 1}, {1, 2}, {1, 6}, {1, 8}, {3, 4}}, {{0, 1}, {1, 2}, {1, 6}, {1, 8}, {4, 5}}, {{0, 1}, {1, 2}, {1, 6}, {1, 8}, {4, 7}}, {{0, 1}, {1, 2}, {1, 6}, {1, 8}, {4, 9}}, {{0, 1}, {1, 4}, {1, 6}, {1, 8}, {2, 3}}, {{0, 1}, {1, 4}, {1, 6}, {1, 8}, {2, 5}}, {{0, 1}, {1, 4}, {1, 6}, {1, 8}, {2, 7}}, {{0, 1}, {1, 4}, {1, 6}, {1, 8}, {2, 9}}, {{0, 1}, {2, 3}, {2, 5}, {2, 7}, {2, 9}}, {{0, 1}, {2, 3}, {3, 4}, {3, 6}, {3, 8}}, {{0, 1}, {2, 5}, {4, 5}, {5, 6}, {5, 8}}, {{0, 1}, {2, 7}, {4, 7}, {6, 7}, {7, 8}}, {{0, 1}, {2, 9}, {4, 9}, {6, 9}, {8, 9}}, {{0, 1}, {3, 4}, {4, 5}, {4, 7}, {4, 9}}, {{0, 1}, {3, 6}, {5, 6}, {6, 7}, {6, 9}}, {{0, 1}, {3, 8}, {5, 8}, {7, 8}, {8, 9}}, {{0, 3}, {0, 5}, {0, 7}, {0, 9}, {1, 2}}, {{0, 3}, {0, 5}, {0, 7}, {0, 9}, {1, 4}}, {{0, 3}, {0, 5}, {0, 7}, {0, 9}, {1, 6}}, {{0, 3}, {0, 5}, {0, 7}, {0, 9}, {1, 8}}, {{0, 3}, {1, 2}, {1, 4}, {1, 6}, {1, 8}}, {{0, 3}, {1, 2}, {2, 5}, {2, 7}, {2, 9}}, {{0, 3}, {1, 2}, {3, 4}, {3, 6}, {3, 8}}, {{0, 3}, {1, 4}, {2, 3}, {3, 6}, {3, 8}}, {{0, 3}, {1, 4}, {4, 5}, {4, 7}, {4, 9}}, {{0, 3}, {1, 6}, {2, 3}, {3, 4}, {3, 8}}, {{0, 3}, {1, 6}, {5, 6}, {6, 7}, {6, 9}}, {{0, 3}, {1, 8}, {2, 3}, {3, 4}, {3, 6}}, {{0, 3}, {1, 8}, {5, 8}, {7, 8}, {8, 9}}, {{0, 3}, {2, 3}, {3, 4}, {3, 6}, {5, 8}}, {{0, 3}, {2, 3}, {3, 4}, {3, 6}, {7, 8}}, {{0, 3}, {2, 3}, {3, 4}, {3, 6}, {8, 9}}, {{0, 3}, {2, 3}, {3, 4}, {3, 8}, {5, 6}}, {{0, 3}, {2, 3}, {3, 4}, {3, 8}, {6, 7}}, {{0, 3}, {2, 3}, {3, 4}, {3, 8}, {6, 9}}, {{0, 3}, {2, 3}, {3, 6}, {3, 8}, {4, 5}}, {{0, 3}, {2, 3}, {3, 6}, {3, 8}, {4, 7}}, {{0, 3}, {2, 3}, {3, 6}, {3, 8}, {4, 9}}, {{0, 3}, {2, 5}, {3, 4}, {3, 6}, {3, 8}}, {{0, 3}, {2, 5}, {4, 5}, {5, 6}, {5, 8}}, {{0, 3}, {2, 7}, {3, 4}, {3, 6}, {3, 8}}, {{0, 3}, {2, 7}, {4, 7}, {6, 7}, {7, 8}}, {{0, 3}, {2, 9}, {3, 4}, {3, 6}, {3, 8}}, {{0, 3}, {2, 9}, {4, 9}, {6, 9}, {8, 9}}, {{0, 5}, {1, 2}, {1, 4}, {1, 6}, {1, 8}}, {{0, 5}, {1, 2}, {2, 3}, {2, 7}, {2, 9}}, {{0, 5}, {1, 2}, {4, 5}, {5, 6}, {5, 8}}, {{0, 5}, {1, 4}, {2, 5}, {5, 6}, {5, 8}}, {{0, 5}, {1, 4}, {3, 4}, {4, 7}, {4, 9}}, {{0, 5}, {1, 6}, {2, 5}, {4, 5}, {5, 8}}, {{0, 5}, {1, 6}, {3, 6}, {6, 7}, {6, 9}}, {{0, 5}, {1, 8}, {2, 5}, {4, 5}, {5, 6}}, {{0, 5}, {1, 8}, {3, 8}, {7, 8}, {8, 9}}, {{0, 5}, {2, 3}, {3, 4}, {3, 6}, {3, 8}}, {{0, 5}, {2, 3}, {4, 5}, {5, 6}, {5, 8}}, {{0, 5}, {2, 5}, {3, 4}, {5, 6}, {5, 8}}, {{0, 5}, {2, 5}, {3, 6}, {4, 5}, {5, 8}}, {{0, 5}, {2, 5}, {3, 8}, {4, 5}, {5, 6}}, {{0, 5}, {2, 5}, {4, 5}, {5, 6}, {7, 8}}, {{0, 5}, {2, 5}, {4, 5}, {5, 6}, {8, 9}}, {{0, 5}, {2, 5}, {4, 5}, {5, 8}, {6, 7}}, {{0, 5}, {2, 5}, {4, 5}, {5, 8}, {6, 9}}, {{0, 5}, {2, 5}, {4, 7}, {5, 6}, {5, 8}}, {{0, 5}, {2, 5}, {4, 9}, {5, 6}, {5, 8}}, {{0, 5}, {2, 7}, {4, 5}, {5, 6}, {5, 8}}, {{0, 5}, {2, 7}, {4, 7}, {6, 7}, {7, 8}}, {{0, 5}, {2, 9}, {4, 5}, {5, 6}, {5, 8}}, {{0, 5}, {2, 9}, {4, 9}, {6, 9}, {8, 9}}, {{0, 7}, {1, 2}, {1, 4}, {1, 6}, {1, 8}}, {{0, 7}, {1, 2}, {2, 3}, {2, 5}, {2, 9}}, {{0, 7}, {1, 2}, {4, 7}, {6, 7}, {7, 8}}, {{0, 7}, {1, 4}, {2, 7}, {6, 7}, {7, 8}}, {{0, 7}, {1, 4}, {3, 4}, {4, 5}, {4, 9}}, {{0, 7}, {1, 6}, {2, 7}, {4, 7}, {7, 8}}, {{0, 7}, {1, 6}, {3, 6}, {5, 6}, {6, 9}}, {{0, 7}, {1, 8}, {2, 7}, {4, 7}, {6, 7}}, {{0, 7}, {1, 8}, {3, 8}, {5, 8}, {8, 9}}, {{0, 7}, {2, 3}, {3, 4}, {3, 6}, {3, 8}}, {{0, 7}, {2, 3}, {4, 7}, {6, 7}, {7, 8}}, {{0, 7}, {2, 5}, {4, 5}, {5, 6}, {5, 8}}, {{0, 7}, {2, 5}, {4, 7}, {6, 7}, {7, 8}}, {{0, 7}, {2, 7}, {3, 4}, {6, 7}, {7, 8}}, {{0, 7}, {2, 7}, {3, 6}, {4, 7}, {7, 8}}, {{0, 7}, {2, 7}, {3, 8}, {4, 7}, {6, 7}}, {{0, 7}, {2, 7}, {4, 5}, {6, 7}, {7, 8}}, {{0, 7}, {2, 7}, {4, 7}, {5, 6}, {7, 8}}, {{0, 7}, {2, 7}, {4, 7}, {5, 8}, {6, 7}}, {{0, 7}, {2, 7}, {4, 7}, {6, 7}, {8, 9}}, {{0, 7}, {2, 7}, {4, 7}, {6, 9}, {7, 8}}, {{0, 7}, {2, 7}, {4, 9}, {6, 7}, {7, 8}}, {{0, 7}, {2, 9}, {4, 7}, {6, 7}, {7, 8}}, {{0, 7}, {2, 9}, {4, 9}, {6, 9}, {8, 9}}, {{0, 9}, {1, 2}, {1, 4}, {1, 6}, {1, 8}}, {{0, 9}, {1, 2}, {2, 3}, {2, 5}, {2, 7}}, {{0, 9}, {1, 2}, {4, 9}, {6, 9}, {8, 9}}, {{0, 9}, {1, 4}, {2, 9}, {6, 9}, {8, 9}}, {{0, 9}, {1, 4}, {3, 4}, {4, 5}, {4, 7}}, {{0, 9}, {1, 6}, {2, 9}, {4, 9}, {8, 9}}, {{0, 9}, {1, 6}, {3, 6}, {5, 6}, {6, 7}}, {{0, 9}, {1, 8}, {2, 9}, {4, 9}, {6, 9}}, {{0, 9}, {1, 8}, {3, 8}, {5, 8}, {7, 8}}, {{0, 9}, {2, 3}, {3, 4}, {3, 6}, {3, 8}}, {{0, 9}, {2, 3}, {4, 9}, {6, 9}, {8, 9}}, {{0, 9}, {2, 5}, {4, 5}, {5, 6}, {5, 8}}, {{0, 9}, {2, 5}, {4, 9}, {6, 9}, {8, 9}}, {{0, 9}, {2, 7}, {4, 7}, {6, 7}, {7, 8}}, {{0, 9}, {2, 7}, {4, 9}, {6, 9}, {8, 9}}, {{0, 9}, {2, 9}, {3, 4}, {6, 9}, {8, 9}}, {{0, 9}, {2, 9}, {3, 6}, {4, 9}, {8, 9}}, {{0, 9}, {2, 9}, {3, 8}, {4, 9}, {6, 9}}, {{0, 9}, {2, 9}, {4, 5}, {6, 9}, {8, 9}}, {{0, 9}, {2, 9}, {4, 7}, {6, 9}, {8, 9}}, {{0, 9}, {2, 9}, {4, 9}, {5, 6}, {8, 9}}, {{0, 9}, {2, 9}, {4, 9}, {5, 8}, {6, 9}}, {{0, 9}, {2, 9}, {4, 9}, {6, 7}, {8, 9}}, {{0, 9}, {2, 9}, {4, 9}, {6, 9}, {7, 8}}, {{1, 2}, {2, 3}, {2, 5}, {2, 7}, {4, 9}}, {{1, 2}, {2, 3}, {2, 5}, {2, 7}, {6, 9}}, {{1, 2}, {2, 3}, {2, 5}, {2, 7}, {8, 9}}, {{1, 2}, {2, 3}, {2, 5}, {2, 9}, {4, 7}}, {{1, 2}, {2, 3}, {2, 5}, {2, 9}, {6, 7}}, {{1, 2}, {2, 3}, {2, 5}, {2, 9}, {7, 8}}, {{1, 2}, {2, 3}, {2, 7}, {2, 9}, {4, 5}}, {{1, 2}, {2, 3}, {2, 7}, {2, 9}, {5, 6}}, {{1, 2}, {2, 3}, {2, 7}, {2, 9}, {5, 8}}, {{1, 2}, {2, 5}, {2, 7}, {2, 9}, {3, 4}}, {{1, 2}, {2, 5}, {2, 7}, {2, 9}, {3, 6}}, {{1, 2}, {2, 5}, {2, 7}, {2, 9}, {3, 8}}, {{1, 2}, {3, 4}, {4, 5}, {4, 7}, {4, 9}}, {{1, 2}, {3, 6}, {5, 6}, {6, 7}, {6, 9}}, {{1, 2}, {3, 8}, {5, 8}, {7, 8}, {8, 9}}, {{1, 4}, {2, 3}, {2, 5}, {2, 7}, {2, 9}}, {{1, 4}, {2, 3}, {4, 5}, {4, 7}, {4, 9}}, {{1, 4}, {2, 5}, {3, 4}, {4, 7}, {4, 9}}, {{1, 4}, {2, 7}, {3, 4}, {4, 5}, {4, 9}}, {{1, 4}, {2, 9}, {3, 4}, {4, 5}, {4, 7}}, {{1, 4}, {3, 4}, {4, 5}, {4, 7}, {6, 9}}, {{1, 4}, {3, 4}, {4, 5}, {4, 7}, {8, 9}}, {{1, 4}, {3, 4}, {4, 5}, {4, 9}, {6, 7}}, {{1, 4}, {3, 4}, {4, 5}, {4, 9}, {7, 8}}, {{1, 4}, {3, 4}, {4, 7}, {4, 9}, {5, 6}}, {{1, 4}, {3, 4}, {4, 7}, {4, 9}, {5, 8}}, {{1, 4}, {3, 6}, {4, 5}, {4, 7}, {4, 9}}, {{1, 4}, {3, 6}, {5, 6}, {6, 7}, {6, 9}}, {{1, 4}, {3, 8}, {4, 5}, {4, 7}, {4, 9}}, {{1, 4}, {3, 8}, {5, 8}, {7, 8}, {8, 9}}, {{1, 6}, {2, 3}, {2, 5}, {2, 7}, {2, 9}}, {{1, 6}, {2, 3}, {5, 6}, {6, 7}, {6, 9}}, {{1, 6}, {2, 5}, {3, 6}, {6, 7}, {6, 9}}, {{1, 6}, {2, 7}, {3, 6}, {5, 6}, {6, 9}}, {{1, 6}, {2, 9}, {3, 6}, {5, 6}, {6, 7}}, {{1, 6}, {3, 4}, {4, 5}, {4, 7}, {4, 9}}, {{1, 6}, {3, 4}, {5, 6}, {6, 7}, {6, 9}}, {{1, 6}, {3, 6}, {4, 5}, {6, 7}, {6, 9}}, {{1, 6}, {3, 6}, {4, 7}, {5, 6}, {6, 9}}, {{1, 6}, {3, 6}, {4, 9}, {5, 6}, {6, 7}}, {{1, 6}, {3, 6}, {5, 6}, {6, 7}, {8, 9}}, {{1, 6}, {3, 6}, {5, 6}, {6, 9}, {7, 8}}, {{1, 6}, {3, 6}, {5, 8}, {6, 7}, {6, 9}}, {{1, 6}, {3, 8}, {5, 6}, {6, 7}, {6, 9}}, {{1, 6}, {3, 8}, {5, 8}, {7, 8}, {8, 9}}, {{1, 8}, {2, 3}, {2, 5}, {2, 7}, {2, 9}}, {{1, 8}, {2, 3}, {5, 8}, {7, 8}, {8, 9}}, {{1, 8}, {2, 5}, {3, 8}, {7, 8}, {8, 9}}, {{1, 8}, {2, 7}, {3, 8}, {5, 8}, {8, 9}}, {{1, 8}, {2, 9}, {3, 8}, {5, 8}, {7, 8}}, {{1, 8}, {3, 4}, {4, 5}, {4, 7}, {4, 9}}, {{1, 8}, {3, 4}, {5, 8}, {7, 8}, {8, 9}}, {{1, 8}, {3, 6}, {5, 6}, {6, 7}, {6, 9}}, {{1, 8}, {3, 6}, {5, 8}, {7, 8}, {8, 9}}, {{1, 8}, {3, 8}, {4, 5}, {7, 8}, {8, 9}}, {{1, 8}, {3, 8}, {4, 7}, {5, 8}, {8, 9}}, {{1, 8}, {3, 8}, {4, 9}, {5, 8}, {7, 8}}, {{1, 8}, {3, 8}, {5, 6}, {7, 8}, {8, 9}}, {{1, 8}, {3, 8}, {5, 8}, {6, 7}, {8, 9}}, {{1, 8}, {3, 8}, {5, 8}, {6, 9}, {7, 8}}]

Now to Split the List L to sublists like this

Now going through L list in details (All my lists will be like this only}

Sublist L1 will have all those from first in this firstly we see  edge {0,1} we take all those which take {0,1} in sequencial manner and put in sublist L1

Now as we proceed we see the next starting edge is {0,3} so their is none with {0,2} so we pick all those with {0,3} in the first sequencial manner and put in sublist L2

Similiar we pick all sublist from this with first element unique in the sequential manner and make a list of lists

Lk:=[L1,L2,L3,L4,....]

Code until L

which was done

Toy_code_(1).mw

Now again proceed we can observe we can see their none with {0,4} next is only with {0,5} 

Then i need write a function F which takes a List say L1 returns

all possible 2 element permutions from L1 list say [S1,S2] and [S2,S1] like that all possible as order also matter where that set is positioned

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