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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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