11#ifndef RD_FILEWRITERS_H
12#define RD_FILEWRITERS_H
22 bool includeStereo =
true;
26 bool forceV3000 =
false;
29 unsigned int precision = 6;
58 bool includeStereo =
true,
61 bool forceV3000 =
false) {
92 int confId = -1,
bool kekulize =
true) {
105 const std::string &
fName,
122 const ROMol &mol,
const std::string &
fName,
bool includeStereo =
true,
123 int confId = -1,
bool kekulize =
true,
bool forceV3000 =
false) {
136 const std::string &
fName,
155 bool includeStereo =
true,
int confId = -1,
156 bool kekulize =
true) {
163 bool kekulize =
true);
166 const std::string &
fName,
168 bool kekulize =
true);
178 unsigned int precision = 6);
188 const std::string &
fName,
190 unsigned int precision = 6);
214 unsigned int flavor = 0);
229 const std::string &
fname,
231 unsigned int flavor = 0);
pulls in the core RDKit functionality
#define RDKIT_FILEPARSERS_EXPORT
RDKIT_FILEPARSERS_EXPORT std::string MolToPDBBlock(const ROMol &mol, int confId=-1, unsigned int flavor=0)
bool rdvalue_is(const RDValue_cast_t)
RDKIT_FILEPARSERS_EXPORT void MolToMolFile(const ROMol &mol, const std::string &fName, const MolWriterParams ¶ms, int confId=-1)
RDKIT_FILEPARSERS_EXPORT std::string MolToTPLText(const ROMol &mol, const std::string &partialChargeProp="_GasteigerCharge", bool writeFirstConfTwice=false)
RDKIT_FILEPARSERS_EXPORT void MolToPDBFile(const ROMol &mol, const std::string &fname, int confId=-1, unsigned int flavor=0)
RDKIT_FILEPARSERS_EXPORT void MolToCMLFile(const ROMol &mol, const std::string &fName, int confId=-1, bool kekulize=true)
RDKIT_FILEPARSERS_EXPORT std::string MolToXYZBlock(const ROMol &mol, int confId=-1, unsigned int precision=6)
std::string MolToV3KMolBlock(const ROMol &mol, const MolWriterParams ¶ms, int confId=-1)
RDKIT_FILEPARSERS_EXPORT std::string MolToCMLBlock(const ROMol &mol, int confId=-1, bool kekulize=true)
RDKIT_FILEPARSERS_EXPORT void MolToXYZFile(const ROMol &mol, const std::string &fName, int confId=-1, unsigned int precision=6)
RDKIT_FILEPARSERS_EXPORT std::string MolToMolBlock(const ROMol &mol, const MolWriterParams ¶ms, int confId=-1)
RDKIT_FILEPARSERS_EXPORT void MolToTPLFile(const ROMol &mol, const std::string &fName, const std::string &partialChargeProp="_GasteigerCharge", bool writeFirstConfTwice=false)
void MolToV3KMolFile(const ROMol &mol, const std::string &fName, const MolWriterParams ¶ms, int confId=-1)