Hi! I am writing in c++ and loading an sdf file. This works perfectly for an osx build, but when I try to load the same file with the windows build of the program, I get errors and crashing (note: no errors in either the osx or linux build). I have attached the sdf file as well.
The errors I get are:
[11:57:17] ERROR: Cannot convert to int on line 24
[11:57:17] ERROR: moving to the begining of the next molecule
[11:57:17] ERROR: Cannot convert to int on line 51
[11:57:17] ERROR: moving to the begining of the next molecule
[11:57:17] ERROR: Cannot convert to int on line 71
[11:57:17] ERROR: moving to the begining of the next molecule
[11:57:17] ERROR: Cannot convert to int on line 100
[11:57:17] ERROR: moving to the begining of the next molecule
[11:57:17] ERROR: Cannot convert to int on line 138
[11:57:17] ERROR: moving to the begining of the next molecule
[11:57:17] ERROR: Cannot convert 1 8 to int on line 171
[11:57:17] ERROR: moving to the begining of the next molecule
[11:57:17] ERROR: Counts line too short: '$$$$' on line231
[11:57:17] ERROR: moving to the begining of the next molecule
Here is the relevant code snippet:
void load_sdf( std::string const & filename, utility::vector1<
::RDKit::ROMolOP > & mol_vector, bool removeHs) {
utility::io::izstream data( filename );
if ( ! data.good() ) {
TR.Error << "ERROR: Cannot open fragment file '" << filename <<
"'"
<< std::endl;
utility_exit_with_message("Cannot open fragment file
"+filename);
}
::RDKit::SDMolSupplier supplier( &data(), /*takeOwnership=*/ false,
/*sanitize=*/ true, removeHs); // Yes, pointer to std::istream -
that's what RDKit wants
while( ! supplier.atEnd() ) {
::RDKit::ROMolOP mol( supplier.next() );
if( mol ) {
mol_vector.push_back( mol );
}
}
}
Regards,
Steven Combs
basic_fragments.sdf
Description: Binary data
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