RDKit
Open-source cheminformatics and machine learning.
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MarvinDefs.h File Reference
#include <GraphMol/RDKitBase.h>
#include <RDGeneral/BoostStartInclude.h>
#include <boost/property_tree/xml_parser.hpp>
#include <RDGeneral/BoostEndInclude.h>
#include <float.h>

Go to the source code of this file.

Classes

class  RDKit::MarvinWriterException
 
class  RDKit::MarvinArrow
 
class  RDKit::MarvinPlus
 
class  RDKit::MarvinCondition
 
class  RDKit::MarvinAttachmentPoint
 
class  RDKit::MarvinAtom
 
class  RDKit::MarvinBondStereo
 
class  RDKit::MarvinBond
 
class  RDKit::MarvinRectangle
 
class  RDKit::MarvinMolBase
 
class  RDKit::MarvinSruCoModSgroup
 
class  RDKit::MarvinDataSgroup
 
class  RDKit::MarvinSuperatomSgroupExpanded
 
class  RDKit::MarvinMultipleSgroup
 
class  RDKit::MarvinMulticenterSgroup
 
class  RDKit::MarvinGenericSgroup
 
class  RDKit::MarvinMonomerSgroup
 
class  RDKit::MarvinSuperatomSgroup
 
class  RDKit::MarvinMol
 
class  RDKit::MarvinReaction
 
class  RDKit::MarvinStereoGroup
 

Namespaces

namespace  RDKit
 Std stuff.
 

Enumerations

enum  RDKit::IsSgroupInAtomSetResult { RDKit::SgroupInAtomSet , RDKit::SgroupNotInAtomSet , RDKit::SgroupBothInAndNotInAtomSet }
 

Functions

template<typename T >
std::vector< std::unique_ptr< T > >::iterator RDKit::findUniquePtr (std::vector< std ::unique_ptr< T > > &vector, T *itemToFind)
 
template<typename T >
void RDKit::eraseUniquePtr (std::vector< std ::unique_ptr< T > > &vector, T *itemToErase)
 
template<typename T >
bool RDKit::getCleanNumber (std::string strToParse, T &outInt)
 

Variables

const std::vector< std::string > RDKit::sruSgroupConnectChoices {"hh", "ht", "eu"}
 
const std::vector< std::string > RDKit::marvinBondOrders {"1", "2", "3", "A"}
 
const std::vector< std::string > RDKit::marvinQueryBondsTypes {"SD", "SA", "DA", "Any"}
 
const std::vector< std::string > RDKit::marvinConventionTypes {"cxn:coord"}
 
const std::vector< std::string > RDKit::marvinStereoDictRefTypes {"cml:W", "cml:H"}
 
const std::vector< std::string > RDKit::marvinStereoConventionTypes {"1", "3", "4", "6"}
 
const std::vector< std::string > RDKit::marvinRadicalVals
 
const std::map< std::string, intRDKit::marvinRadicalToRadicalElectrons
 
const std::map< int, std::string > RDKit::radicalElectronsToMarvinRadical