To explain - a friend and I have been working on a program that would allow you to draw organic molecules, indicate the conditions, and predict the products. This would be primarily aimed at basic, first year undergrad organic chemistry (SN1/2, E1/2, applications, potentially (retro)synthesis, etc).

We've realized that it is probably worthwhile to figure out if there are similar existing programs out there. From what we've read there doesn't seem to be something that meets what we're planning - everything we've found seems to be aimed at professional/higher level chemists, not assisting a beginner.

Basically it comes down to a couple main points:

  1. Are you aware of similar software?

  2. Do you think that this sort of software would be used (either by yourself or students or whoever).

  3. If/when we have a working version, would users here be interested in using/testing it?

I apologize if this doesn't meet the guidelines/standards for questions here, I was kind of iffy about asking it.

  • $\begingroup$ would you b interested in online simulators? $\endgroup$ – user4076 Jan 11 '14 at 1:23
  • $\begingroup$ If they exist, sure. However this is not the direction of our project at this point in time $\endgroup$ – Dannnno Jan 11 '14 at 1:24
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    $\begingroup$ this blog dimuthu.org/blog/2008/11/22/… may be of interest $\endgroup$ – user4076 Jan 11 '14 at 1:31

As you mentioned, there've been quite some attempts on CAOS (Computer-Assisted Organic Synthesis), such as

  • WODCA from the Gasteiger group
  • CHIRON from the Hanessian group
  • LHASA from the Corey group

I might be awfully wrong, but I think they were/are all closed source.

But you might want to have a look at OSET, an open source Java project on which Ivan Tubert-Brohman worked some ten years ago.

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    $\begingroup$ Indeed, I am not aware of any open source efforts. Particularly, there are not yet any open databases of reactions. $\endgroup$ – Geoff Hutchison Sep 12 '14 at 14:23

A few more links to those listed above:

There was also a lot of hype a few years ago about an effort called Chematica, but I have not seen an actual shipping product (commercial or otherwise).


What about HIPERCHEM.

When I was an college's student I used it on the organic chemistry ans spectroscopy lessons. I think this kind of software is very helpful for the novel user, so I think a lot of students would try your program

  • $\begingroup$ It would be helpful to expand on why this software is useful and why it answers OP's problem. $\endgroup$ – It's Over May 30 '16 at 16:38

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