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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <RDGeneral/types.h>
#include <string>
#include <iostream>
#include <vector>
Go to the source code of this file.
Namespaces | |
namespace | RDKit |
Std stuff. | |
Functions | |
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > > | RDKit::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, the RDKit doesn't support full functionality, just the base ones required for molecule and reaction parsing. | |
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > > | RDKit::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, the RDKit doesn't support full functionality, just the base ones required for molecule and reaction parsing. | |
RDKIT_FILEPARSERS_EXPORT std::vector< std::unique_ptr< RWMol > > | RDKit::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, the RDKit doesn't support full functionality, just the base ones required for molecule and reaction parsing. | |