2
$\begingroup$

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?

|improve this question
$\endgroup$
4
$\begingroup$

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).

|improve this answer
$\endgroup$
  • $\begingroup$ 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
  • 1
    $\begingroup$ 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

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.