Hi Jan,
On Sat, Sep 15, 2012 at 12:47 AM, Jan Holst Jensen
<j...@biochemfusion.com> wrote:
>
> I have now managed to produce a nice little self-contained DLL that uses
> RDKit to do substructure mapping. It receives a query and a target molecule
> as two MDL molfile strings. When the inputs are valid it behaves well and
> returns the atom mapping to me. Yes :-).
Excellent!
> However, when I give it an invalid MDL molfile as input, e.g. a text file
> with regular prose, MolDataStreamToMol() throws a highly unexpected error
> message.
>
> This piece of my test code:
>
> ifstream query_file ("C:\\SubstructData\\results.txt");
>
> auto_ptr<RWMol> query (NULL);
> unsigned int line = 0;
>
> try {
> query.reset( MolDataStreamToMol(query_file, line, false, false,
> false) );
> } catch (std::exception& e) {
> cout << "STD-ERROR: " << e.what() << endl;
> return 1;
> } catch (...) {
> cout << "UNK-ERROR: Unknown exception." << endl;
> return 1;
> }
>
> produces this output:
>
> [00:13:24] CTAB version string invalid at line 4
> STD-ERROR: Unknown exception
>
> In MolFileParser.cpp line 1881 I can locate the reported error message:
>
> std::ostringstream errout;
> errout<<"CTAB version string invalid at line "<<line;
> if(strictParsing){
> if(res) delete res;
> throw FileParseException(errout.str());
> } else {
> BOOST_LOG(rdWarningLog) << errout.str() << std::endl;
> }
>
> Since I run with strictParsing==false the BOOST_LOG(rdWarningLog) call must
> be the one that emits the first line of output, and I assume that the boost
> warning log does not throw an exception. I haven't been able to figure out
> where the exception gets thrown, but that must be later in the code.
>
> If I switch to strict parsing (last parameter in MolDataStreamToMol() set to
> true) I don't see the boost log message anymore, only the single line
> "STD-ERROR: Unknown exception". So strict parsing actually yields less error
> message context.
>
> I hope the exception error message can be changed to something more
> meaningful ?
I would guess that the exception being thrown is a FileParseException.
These don't do anything to override the what() method, so you get the
"unknown exception" text. I will fix that.
Here's the code from the python wrapper for constructing a molecule
from a mol block
($RDBASE/Code/GraphMol/Wrap/rdmolfiles.cpp:MolFromMolFile()). It
catches the exceptions that are likely to arise and returns a NULL if
something fails. This might be useful:
RWMol *newM=0;
try {
newM = MolFileToMol(molFilename, sanitize,removeHs,strictParsing);
} catch (RDKit::BadFileException &e) {
PyErr_SetString(PyExc_IOError,e.message());
throw python::error_already_set();
} catch (RDKit::FileParseException &e) {
BOOST_LOG(rdWarningLog) << e.message() <<std::endl;
} catch (...) {
}
return static_cast<ROMol *>(newM);
-greg
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