On Oct 13, 2009, at 3:10 PM, Christian E wrote:
> some time has passed and a bison/flex parser and a matcher emerged.
Nice! There aren't many of those for SMARTS. Have you seen the one in
RDKit?
> Now I am looking for a SMARTS matching test set. It should contain
> SMARTS
> and corresponding SMILES in which the SMARTS expression should be
> contained.
You should also have some which are close but exclude the molecule
.
Since I mentioned RDKit, its test cases are in C++ code in:
rdkit/Code/GraphMol/SmilesParse/smatest.cpp
and many are in the form of this snippet
// Issue 71
_checkMatches("CCC", "CCC", 1, 3);
_checkMatches("CCC", "C1CC1", 1, 3);
// this pattern caused crashes at one point
_checkNoMatches("[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]", "N#CCC#N");
There's also Noel O'Boyle's regression code for all the cross-
comparisons that he's done, but it's not part of his Cinfony code.
> ps: Anyone interested in my SMARTS collection feel free to contact me.
I would, for general principles, but I haven't done SMARTS parsing
for some years.
Andrew
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