Hi,
Excellent - that works very well. Thanks. > Date: Sun, 15 Mar 2009 06:34:08 +0100 > Subject: Re: [Rdkit-discuss] Sanity check of a SMARTS expression > From: [email protected] > To: [email protected] > CC: [email protected] > > Dear George, > > On Sat, Mar 14, 2009 at 9:40 PM, George Oakman <[email protected]> wrote: > > Hi All, > > > > Unsurprisingly, the following C++ code craches: > > > > ROMol *mol=SmilesToMol("O1c2cc(c(COCCOCCOCCCC)cc2OC1)CCC"); > > ROMol *pattern=SmartsToMol("O1c2cc"); > > std::vector<MatchVectType> matches; > > unsigned int nMatches = SubstructMatch(*mol,*pattern,matches) > > > > I guess because the SMARTS "O1c2cc" is not a valid SMARTS (unclosed > > branches). > > That would be my guess too. :-) > > > > > The problem is that at runtime SubstructMatch fires an unhandled exception > > (access violation). Rather than letting the exception crash the thread, it > > would be better to validate the SMARTS string before sending it to > > SubstructMatch. > > > > Are there any existing ways in the RDKit to do a sanity check on a SMARTS > > string in C++? > > Sure; if the SMARTS parser (or the SMILES parser, or any of the > molecule parsers) fails to generate a valid molecule, it returns NULL. > so if you just check the return value of SmartsToMol() you should be > fine. > > -greg _________________________________________________________________ 25GB of FREE Online Storage – Find out more http://clk.atdmt.com/UKM/go/134665320/direct/01/
