I have been looking into 3D collision detection, but found that it mostly included using bounding boxes, which are not ideal for oddly shape molecules.

SVMs look very promising, as I only ever need to do the training case because I know which set my data points belong to.

As for data sets, they are merely several lists of the xyz coordinates of atoms in a molecule oriented in 3D. 

        ...
44.886 -49.990 3.963
45.086 -50.645 1.973
45.120 -51.934 3.208
43.604 -51.123 2.800
        ...

[download]

In reply to Re^2: Confused about 3D geometry / algebra by tomdbs98
in thread Confused about 3D geometry / algebra by tomdbs98

Title:
Use:  <p> text here (a paragraph) </p>
and:  <code> code here </code>
to format your post, it's "PerlMonks-approved HTML":


  • Posts are HTML formatted. Put <p> </p> tags around your paragraphs. Put <code> </code> tags around your code and data!
  • Titles consisting of a single word are discouraged, and in most cases are disallowed outright.
  • Read Where should I post X? if you're not absolutely sure you're posting in the right place.
  • Please read these before you post! —
  • Posts may use any of the Perl Monks Approved HTML tags:
    a, abbr, b, big, blockquote, br, caption, center, col, colgroup, dd, del, details, div, dl, dt, em, font, h1, h2, h3, h4, h5, h6, hr, i, ins, li, ol, p, pre, readmore, small, span, spoiler, strike, strong, sub, summary, sup, table, tbody, td, tfoot, th, thead, tr, tt, u, ul, wbr
  • You may need to use entities for some characters, as follows. (Exception: Within code tags, you can put the characters literally.)
            For:     Use:
    & &amp;
    < &lt;
    > &gt;
    [ &#91;
    ] &#93;
  • Link using PerlMonks shortcuts! What shortcuts can I use for linking?
  • See Writeup Formatting Tips and other pages linked from there for more info.