Hi Sergio,
You need to provide the filename when you construct the SDMolSupplier.
Here's some sample code from one of the RDKit tests that demonstrates how
to use the supplier:
https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/FileParsers/testMolSupplier.cpp#L42
(that file contains other examples of using the suppliers too)
-greg
On Tue, Jul 14, 2015 at 7:10 AM, Wong, Sergio E. <wong...@llnl.gov> wrote:
> Dear RDKit users;
>
> I am trying to read a sdf file using the following code:
>
> #include<stdlib.h>
> #include<GraphMol/FileParsers/MolSupplier.h>
> #include<RDGeneral/FileParseException.h>
> #include<RDGeneral/BadFileException.h>
> #include<RDGeneral/RDLog.h>
> #include<GraphMol/RDKitBase.h>
>
> int main()
> {
> RDKit::SDMolSupplier supplier;
>
> supplier.init();
> supplier.SDMolSupplier("PubChem_info_dat.sdf");
>
> return 0;
>
> }
>
> When I try to compile it, I get the following error:
>
> test.c: In function ‘int main()’:
> test.c:19:10: error: invalid use of ‘RDKit::SDMolSupplier::SDMolSupplier’
> supplier.SDMolSupplier("PubChem_info_dat.sdf");
> ^
>
> Can anyone suggest anything?
>
> Thanks!
> -Sergio
>
>
>
>
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