Molecule to matrix
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Hi, I need to convert a drawing of a molecule to a matrix, which will be used to make an Huckel-approximation calculation.
I have seen some programs drawing molecules and I was wondering if the drawing also could be used reversely.
Does anyone has suggestions for a function that concerns itself with this problem?
回答（2 个）
bym
2012-1-6
I don't know if it applies in your case, but the only things I have seen are:
bucky % and
gplot
Walter Roberson
2012-1-6
0 个投票
Possibly the stats toolbox function cmdscale() would help you. See http://www.mathworks.com/matlabcentral/answers/23443-set-of-points-to-cartesian-system
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