Xenon1898 - 24-1-2013 at 17:52
I am searching for downloadable lists or databases of chemical reactions. The larger the list the better, but I am interested in anything people may
know about. This is for my personal computing project to combinatorially generate sets of feasible chemical process flowsheets based on chemical
reactions. I can find online chemical reaction databases (e.g. NIST, etc.), but they only show single reactions based on manually inputed searches.
If I found a list with tens of millions of valid reactions that would be spectacular, no list is too large... Anyone have any suggestions?
bahamuth - 24-1-2013 at 20:02
I believe someone did that a couple of years ago, collecting "all" chemical knowledge etc. If I am not mistaken the people behind it found a couple of
new reactions(or on new substrates) and proved them based on the computational output of the database. Regrettably I do not remember the project name
or people behind it..
Cannot help you with the lists either.. They exist, I have seen some, not in the millions but a lot smaller (10s-100s). But the real problem with
scientific databases unless very old is that they are incomplete at best, leaving big holes; or the "syntax", like the format or the naming is
retarded in some few percent of the cases making it very hard to do anything complete, and unbiased.
64 Free Chemistry Databases
Xenon1898 - 27-1-2013 at 00:15
Thanks for the note. Just to follow up on my own question and put one answer in this thread, here is a useful link of "64 Free Chemistry Databases:
http://depth-first.com/articles/2011/10/12/sixty-four-free-c...