and that fixed it. Thanks again Paolo!
Steven Combs
On Wed, Apr 27, 2016 at 12:28 PM, Steven Combs <steven.com...@gmail.com>
wrote:
> I will give that a try and let you know!
>
> On Wed, Apr 27, 2016 at 12:20 PM, Paolo Tosco <paolo.to...@unito.it>
> wrote:
>
>> Dear Steven,
>>
>> did you try to open the file in binary mode on the Windows build ans see
>> if it makes a difference? It does not make any difference on Linux and OS
>> X, but it will change how newlines are handled on Windows. I suspect that's
>> where the problem might be. Please get back to me, later I'll try and
>> reproduce the problem.
>>
>> Cheers,
>> p.
>>
>>
>> On 04/27/16 17:04, Steven Combs wrote:
>>
>> 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
>>
>>
>>
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>>
>>
>
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