#include <ccp4srs_smiles.h>
ccp4srs::Smiles::Smiles |
( |
| ) |
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< software version
< plain smiles
< canonical smiles
ccp4srs::Smiles::~Smiles |
( |
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virtual |
void ccp4srs::Smiles::copy |
( |
PSmiles |
smiles | ) |
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void ccp4srs::Smiles::freeSmiles |
( |
| ) |
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< software version
< plain smiles
< canonical smiles
mmdb::cpstr ccp4srs::Smiles::getCanonical |
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| ) |
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inline |
mmdb::cpstr ccp4srs::Smiles::getInChI |
( |
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inline |
mmdb::cpstr ccp4srs::Smiles::getInChIKey |
( |
| ) |
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inline |
mmdb::cpstr ccp4srs::Smiles::getSmiles |
( |
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inline |
mmdb::cpstr ccp4srs::Smiles::getVersion |
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inline |
bool ccp4srs::Smiles::isEmpty |
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bool ccp4srs::Smiles::read_mem |
( |
PMemIO |
memIO, |
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int |
version, |
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bool * |
Ok = NULL |
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) |
| |
int ccp4srs::Smiles::readFromCIF_rcsb |
( |
mmdb::mmcif::PLoop |
mmCIFLoop, |
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mmdb::cpstr |
program |
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) |
| |
void ccp4srs::Smiles::write_mem |
( |
PMemIO |
memIO, |
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int |
version |
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) |
| |
mmdb::pstr ccp4srs::Smiles::canonical |
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protected |
mmdb::pstr ccp4srs::Smiles::plain |
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protected |
mmdb::pstr ccp4srs::Smiles::ver |
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protected |
The documentation for this class was generated from the following files: