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I'm looking for a machine-readable database describing industrially useful reactions in terms of inputs, outputs, and (possibly) catalyzers etc. for a large portion of, or (much more preferable) the entire organic and inorganic chemistry. A tall order, I know. Non-free, paywalled data references are acceptable, although free datasets are better.

As an example:

1-Aminoanthraquinone -> Alizarin
1-Aminoanthraquinone -> Mitoxantrone

EDIT: There's of course the Wikipedia, yet I cannot currently find out how to use Wikidata to mine the relationships between compounds. Many Wikipedia articles cite Ullmann's and other chemical cyclopaedias but I'm unaware of the latter having been converted into machine-readable form.

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  • $\begingroup$ I don't know how machine-readable they are (and such uses might be against the EULA and T&C), but such databases exist: SciFinder Scholar and Beilstein/Gmelin available through Elsevier's Reaxys. $\endgroup$ – Ben Norris Jul 22 '15 at 22:20
  • $\begingroup$ For example, SciFinder's Terms & Conditions warn of vague consequences in the event of "above average" usage, is limited to academic, government, and non-commercial use, and specifically mentions You may not use federated search tools, robots, spiders, crawlers, or other automated downloading programs, algorithms or devices, or any similar or equivalent manual process, to continuously and automatically search, scrape, extract, deep link, or index any content. $\endgroup$ – Ben Norris Jul 22 '15 at 22:23
  • $\begingroup$ @BenNorris - thanks, Elsevier is quite an exemplary "money for nothing" publisher. Got no desire to scrape them, though. $\endgroup$ – Deer Hunter Jul 22 '15 at 22:40
  • $\begingroup$ If it's any use there are two refs I can dig out. One is the frequency / tally of industrial organic reactions ; the other is the same but of reactions used in medicinal chemistry. I can't help with the inorganic. $\endgroup$ – Beerhunter Jul 24 '15 at 8:32
  • $\begingroup$ @Beerhunter - would be very much grateful. Inorganic is of lesser practical importance. $\endgroup$ – Deer Hunter Jul 24 '15 at 8:34

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