11#ifndef RD_CDXML_FILEPARSERS_H
12#define RD_CDXML_FILEPARSERS_H
50 const std::string &filename,
bool sanitize =
true,
bool removeHs =
true);
65 const std::string &cdxml,
bool sanitize =
true,
bool removeHs =
true);
#define RDKIT_FILEPARSERS_EXPORT
RDKIT_GRAPHMOL_EXPORT ROMol * removeHs(const ROMol &mol, bool implicitOnly=false, bool updateExplicitCount=false, bool sanitize=true)
returns a copy of a molecule with hydrogens removed
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > > CDXMLFileToMols(const std::string &filename, bool sanitize=true, bool removeHs=true)
construct molecules from a CDXML file Note that the CDXML format is large and complex,...
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > > CDXMLDataStreamToMols(std::istream &inStream, bool sanitize=true, bool removeHs=true)
construct molecules from a CDXML file Note that the CDXML format is large and complex,...
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > > CDXMLToMols(const std::string &cdxml, bool sanitize=true, bool removeHs=true)
construct molecules from a CDXML file Note that the CDXML format is large and complex,...