I want to recognize the name of the chemical structure from the image of the chemical structure. For example, in the image below, it is a benzene structure, and I want to recognize that it is benzene from the image (I should be able to recognize all these structures as benzene).

How can I recognize the name of a molecule given an image of its structure?

enter image description here

  • $\begingroup$ You haven't provided any data about the negative class. What are the pictures you are trying to distinguish these structures from? Quite easy to discriminate benzene from pictures of cats and dogs or hexane, but at the same time quite difficult to distinguish it from circular hexane or other circular structures. $\endgroup$
    – user9947
    Commented Dec 11, 2019 at 9:18
  • 1
    $\begingroup$ like in a research paper we have bunch of text & figures (here chemical structures) I want to recognize those chemical structures $\endgroup$
    – Lalit Vyas
    Commented Dec 11, 2019 at 9:21
  • $\begingroup$ This could end up being much harder or much easier than classifying images of molecules when there are almost an unlimited number of categories, but my first thought was to write a piece of software that will take an image of a molecule and produce a drawing of it that could be recognized by a program that is designed to recognize drawings. (I think ChemDraw does this.) $\endgroup$
    – Dave
    Commented Dec 11, 2019 at 14:13
  • $\begingroup$ Thanks @Dave I will look into that $\endgroup$
    – Lalit Vyas
    Commented Dec 11, 2019 at 16:26


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