I'm creating a program, which predicts reactions of compound. So, I need a database of chemical reactions. And I need both inorganic and organic reactions. But I can't use Scifinder or Reaxys because they are not free. Is there any free analogs?


In the current form the question is addressed, and assuming you took a look at a listing of software already in the field like here, I speculate the sheer number of organic reactions (just some) alone renders such a task as a one-man / one-woman project too large. There is a lot of work associated to create such a database, or software. Organic Synthesis is one open-access reference for organic reactions, yet the normal output is a html / pdf of the reaction procedure, and not a *.sdf (or other chemically relevant *.xml-like) format. Inorganic Synthesis is a publication with similar intent as the former, yet not openly accessible.

Nevertheless, if you are interested in this topic, I suggest to consult the recent publications Computer-aided synthesis design: 40 years on (DOI 10.1002/wcms.61) as well as the just about a year old Computer-Assisted Synthetic Planning: The End of the Beginning in Angewandte Chemie (English version DOI: 10.1002/anie.201506101).

  • $\begingroup$ Thank you a lot for links: they are very helpful. But as I understand, in Organic Syntesis procedures of reactions are described. Are there any database where only reactions are presented, e.g. "CH4+2O2->CO2+2H2O"? $\endgroup$ – arthemy.r Apr 3 '17 at 11:25
  • $\begingroup$ Beside "the two" (referring Chemical Abstracts by ACS, and Reaxys/Beilstein by Elsevier; both behind a paywall) used day-in day-out, I assume Martin's comment (+1 is not enough) is really a treasure chest worth to explore more in detail. RSC's Methods in Organic Synthesis (pubs.rsc.org/lus/methods-in-organic-synthesis) still allows manual download of single entries as *.cdx which you might convert with openbabel and eventually process further. As back "old days" Isisbase (MDL) was a program to maintain locally a literature collection allowing to search by chemical structure. $\endgroup$ – Buttonwood Apr 3 '17 at 11:48
  • $\begingroup$ I speculate, facing a new substrate, in the end such a software "simply" looks for pattern "typical" for reactions already trained / encoded, similar to E. J. Corey's red book "The logic of chemical synthesis". By virtue of computational power, more rapidly; perhaps even with suggestions no chemist (yet) attempted. $\endgroup$ – Buttonwood Apr 3 '17 at 11:53
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    $\begingroup$ I'm sorry, I don't understand you - English is not my native language. $\endgroup$ – arthemy.r Apr 3 '17 at 12:10
  • $\begingroup$ At what point? I suggest chat.stackexchange.com/rooms/56490/chemical-reactions-database $\endgroup$ – Buttonwood Apr 3 '17 at 12:23

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