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#include "RDKitImpl.h"
#include "RDMolImpl.h"
#include "RDMolSupplierImpl.h"
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <string>
/* Implementation file */
NS_IMPL_ISUPPORTS1(RDKitImpl, IRDKit)
RDKitImpl::RDKitImpl()
{
/* member initializers and constructor code */
}
RDKitImpl::~RDKitImpl()
{
/* destructor code */
}
/* unsigned long strlen (in string arg); */
NS_IMETHODIMP RDKitImpl::Strlen(const char *arg, PRUint32 *_retval)
{
std::string text(arg);
*_retval = text.size();
return NS_OK;
}
/* IRDMolecule MolFromSmiles (in string smiles); */
NS_IMETHODIMP RDKitImpl::MolFromSmiles(const char *smiles, IRDMolecule **_retval)
{
std::string smi(smiles);
RDKit::ROMol *roMol = RDKit::SmilesToMol(smiles);
if(!roMol) return NS_ERROR_FAILURE;
RDMolecule *mol = new RDMolecule(roMol);
if(!mol) return NS_ERROR_OUT_OF_MEMORY;
*_retval = static_cast<IRDMolecule *>(mol);
// FIX: does this leak?
NS_ADDREF(*_retval);
return NS_OK;
}
/* IRDMolecule MolFromMolBlock (in string molBlock); */
NS_IMETHODIMP RDKitImpl::MolFromMolBlock(const char *molBlock, IRDMolecule **_retval)
{
RDKit::ROMol *roMol = RDKit::MolBlockToMol(std::string(molBlock));
if(!roMol) return NS_ERROR_FAILURE;
RDMolecule *mol = new RDMolecule(roMol);
if(!mol) return NS_ERROR_OUT_OF_MEMORY;
*_retval = static_cast<IRDMolecule *>(mol);
// FIX: does this leak?
NS_ADDREF(*_retval);
return NS_OK;
}
/* IRDMolSupplier SupplierFromSDFile (in string fileName); */
NS_IMETHODIMP RDKitImpl::SupplierFromSDFile(const char *fileName, IRDMolSupplier **_retval)
{
RDKit::MolSupplier *sdSuppl = new RDKit::SDMolSupplier(std::string(fileName));
if(!sdSuppl) return NS_ERROR_FAILURE;
RDMolSupplier *suppl = new RDMolSupplier(sdSuppl);
if(!suppl) return NS_ERROR_OUT_OF_MEMORY;
*_retval = static_cast<IRDMolSupplier *>(suppl);
// FIX: does this leak?
NS_ADDREF(*_retval);
return NS_OK;
}
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