39 #ifndef CCP4SRS_SMILES_H
40 #define CCP4SRS_SMILES_H
44 #include "mmdb2/mmdb_mattype.h"
45 #include "mmdb2/mmdb_mmcif_.h"
61 mmdb::cpstr program );
71 void copy ( PSmiles smiles );
91 void write_mem ( PMemIO memIO,
int version );
92 bool read_mem ( PMemIO memIO,
int version,
104 #endif // CCP4SRS_SMILES_H
void write_mem(PMemIO memIO, int version)
Definition: ccp4srs_smiles.cpp:65
int readFromCIF_rcsb(mmdb::mmcif::PLoop mmCIFLoop, mmdb::cpstr program)
Definition: ccp4srs_smiles.cpp:87
mmdb::cpstr getInChIKey()
Definition: ccp4srs_smiles.h:69
bool read_mem(PMemIO memIO, int version, bool *Ok=NULL)
Definition: ccp4srs_smiles.cpp:72
mmdb::cpstr getSmiles()
Definition: ccp4srs_smiles.h:66
Definition: ccp4srs_smiles.h:51
mmdb::pstr plain
plain smiles
Definition: ccp4srs_smiles.h:97
mmdb::cpstr getVersion()
Definition: ccp4srs_smiles.h:65
bool isEmpty()
Definition: ccp4srs_smiles.cpp:122
mmdb::cpstr getInChI()
Definition: ccp4srs_smiles.h:68
mmdb::pstr canonical
canonical smiles
Definition: ccp4srs_smiles.h:98
void copy(PSmiles smiles)
Definition: ccp4srs_smiles.cpp:116
virtual ~Smiles()
Definition: ccp4srs_smiles.cpp:52
Definition: ccp4srs_angle.cpp:42
Smiles()
Definition: ccp4srs_smiles.cpp:46
void freeSmiles()
Definition: ccp4srs_smiles.cpp:56
mmdb::pstr ver
software version
Definition: ccp4srs_smiles.h:96
mmdb::cpstr getCanonical()
Definition: ccp4srs_smiles.h:67