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Nov
30
awarded  Commentator
Nov
30
awarded  Scholar
Nov
30
comment Comparison of Graphs (Adjecency List/Matrix)
Accepted as answer - and lovely writeup too.
Nov
30
accepted Comparison of Graphs (Adjecency List/Matrix)
Nov
29
comment Comparison of Graphs (Adjecency List/Matrix)
@gilleain Any chance you could combine your comments into an answer? - I think you have effectively hit the nail on the head. The paper you suggested is exactly what I need - and it would be a good resource for anybody else looking into "mathematics for chemistry" in the future. (It would give me an answer I could accept and be of use to others.) Understanding and implementing is another problem, but that's for me to resolve.
Nov
27
awarded  Student
Nov
26
comment Comparison of Graphs (Adjecency List/Matrix)
@gilleain I got as far as matching atoms & bond - the problem that throws me off is the issue of branching and how to proceed after matching an initial atom (branching being "very chemical") - I'll look over the article, thanks. Edit: hmm, page 2 looks EXACTLY like the stuff I need - looks like a very good article. -> Must read :)
Nov
26
awarded  Editor
Nov
26
revised Comparison of Graphs (Adjecency List/Matrix)
added 141 characters in body
Nov
26
comment Comparison of Graphs (Adjecency List/Matrix)
@gilleain Then again, maybe the trick is to go from an adjacency matrix to something like SMILES, do the comparison and then convert back...
Nov
26
comment Comparison of Graphs (Adjecency List/Matrix)
@gilleain Easier said than done - the aim specifically is to write "library inputs" for a software called RMG ( github.com/ReactionMechanismGenerator ) - using user defined input. Whatever I read in and print out is an adjacency matrix - so there is no "explicit chemistry" in what I do. I suppose one can translate - then again, I have the habit of writing things from scratch where possible.. - It could be a StackOverflow question, but so far I can't even get my head round the logic for an algorithm (though I didn't know what to look for before...) - and that is a maths question.
Nov
26
comment Comparison of Graphs (Adjecency List/Matrix)
Sage isn't an option as I don't need a binary package - but libraries might be an option - I will have to read up on them and check. Thanks.
Nov
26
comment Comparison of Graphs (Adjecency List/Matrix)
@Jernej That's pretty much it - and unfortunately it is something I want to implement. (Though optimisation isn't so important to me - making it work comes first.)
Nov
26
asked Comparison of Graphs (Adjecency List/Matrix)
May
24
comment Is university math all about proofs?
Well, there is applied maths... and numerical solutions never prove anything. Statistics which are taught as part of mathematics at some universities don't prove anything either...
Sep
24
awarded  Autobiographer
Nov
29
comment Nspire CAS spitting out a wrong answer?
Wolfram alpha tells you the same - if you check the footer, it defines log as the natural logarithm, i.e. ln. (Still a funny way to write it) Then: 3log(x+1) + log(2x+3) = log((x+1)^3) + log(2x+3) = log((x+1)^3(2x+3)
Jan
12
awarded  Supporter
Dec
16
awarded  Teacher
Dec
16
comment How to calculate the coordinates of the middle point of a given arc?
@Michael - indeed you are right.