Program that simulates basic reactions in organic chemistry

Question

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.

Answer 1

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.

Answer 2

A few more links to those listed above:

• Peter Ertl's synthetic accessibility score (SAscore)
• SYLVIA
• CAESA
• ArChem - also called Route Designer

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).

Answer 3

I have been working on a similar project (VirtualChemist), which is an organic reaction software focusing on regiochemistry and stereochemistry.

Using reactant Lewis structure as the only user input, it can (1) describe detailed reaction mechanisms at the level of electron flows in elementary reaction steps, ensuring that all reaction steps are not only atom and electron balanced but also atom-mapped; and (2) track molecular 3-D structure changes in every elementary reaction steps. In each reaction step, users can start animation and look at 3-D structures from different perspectives for each molecules and isomers, to aid the understanding of stereochemistry.