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da6cd73168
* run clang-format-18 across Code/*.cpp and Code/*.h * run clang-format-18 across External
72 lines
2.1 KiB
C++
72 lines
2.1 KiB
C++
#include "RDKitImpl.h"
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#include "RDMolImpl.h"
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#include "RDMolSupplierImpl.h"
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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#include <GraphMol/FileParsers/MolSupplier.h>
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#include <string>
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/* Implementation file */
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NS_IMPL_ISUPPORTS1(RDKitImpl, IRDKit)
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RDKitImpl::RDKitImpl() { /* member initializers and constructor code */ }
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RDKitImpl::~RDKitImpl() { /* destructor code */ }
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/* unsigned long strlen (in string arg); */
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NS_IMETHODIMP RDKitImpl::Strlen(const char *arg, PRUint32 *_retval) {
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std::string text(arg);
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*_retval = text.size();
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return NS_OK;
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}
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/* IRDMolecule MolFromSmiles (in string smiles); */
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NS_IMETHODIMP RDKitImpl::MolFromSmiles(const char *smiles,
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IRDMolecule **_retval) {
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std::string smi(smiles);
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RDKit::ROMol *roMol = RDKit::SmilesToMol(smiles);
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if (!roMol) return NS_ERROR_FAILURE;
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RDMolecule *mol = new RDMolecule(roMol);
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if (!mol) return NS_ERROR_OUT_OF_MEMORY;
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*_retval = static_cast<IRDMolecule *>(mol);
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// FIX: does this leak?
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NS_ADDREF(*_retval);
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return NS_OK;
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}
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/* IRDMolecule MolFromMolBlock (in string molBlock); */
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NS_IMETHODIMP RDKitImpl::MolFromMolBlock(const char *molBlock,
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IRDMolecule **_retval) {
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RDKit::ROMol *roMol = RDKit::MolBlockToMol(std::string(molBlock));
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if (!roMol) return NS_ERROR_FAILURE;
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RDMolecule *mol = new RDMolecule(roMol);
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if (!mol) return NS_ERROR_OUT_OF_MEMORY;
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*_retval = static_cast<IRDMolecule *>(mol);
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// FIX: does this leak?
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NS_ADDREF(*_retval);
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return NS_OK;
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}
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/* IRDMolSupplier SupplierFromSDFile (in string fileName); */
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NS_IMETHODIMP RDKitImpl::SupplierFromSDFile(const char *fileName,
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IRDMolSupplier **_retval) {
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RDKit::MolSupplier *sdSuppl = new RDKit::SDMolSupplier(std::string(fileName));
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if (!sdSuppl) return NS_ERROR_FAILURE;
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RDMolSupplier *suppl = new RDMolSupplier(sdSuppl);
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if (!suppl) return NS_ERROR_OUT_OF_MEMORY;
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*_retval = static_cast<IRDMolSupplier *>(suppl);
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// FIX: does this leak?
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NS_ADDREF(*_retval);
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return NS_OK;
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}
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