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RDKit
Open-source cheminformatics and machine learning.
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#include <MolBundle.h>
Public Member Functions | |
MolBundle () | |
MolBundle (const MolBundle &other) | |
copy constructor More... | |
virtual | ~MolBundle () |
virtual const std::vector< boost::shared_ptr< ROMol > > & | getMols () const |
returns our molecules More... | |
virtual size_t | addMol (boost::shared_ptr< ROMol > nmol) |
virtual size_t | size () const |
returns the number of molecules from the bundle More... | |
virtual const boost::shared_ptr< ROMol > | getMol (size_t idx) const |
returns a particular molecule in the bundle More... | |
virtual const boost::shared_ptr< ROMol > | operator[] (size_t idx) const |
returns a particular molecule from the bundle More... | |
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RDProps () | |
RDProps (const RDProps &rhs) | |
RDProps & | operator= (const RDProps &rhs) |
void | clear () |
const Dict & | getDict () const |
gets the underlying Dictionary More... | |
Dict & | getDict () |
STR_VECT | getPropList (bool includePrivate=true, bool includeComputed=true) const |
returns a list with the names of our properties More... | |
template<typename T > | |
void | setProp (const std::string &key, T val, bool computed=false) const |
sets a property value More... | |
template<typename T > | |
void | getProp (const std::string &key, T &res) const |
allows retrieval of a particular property value More... | |
template<typename T > | |
T | getProp (const std::string &key) const |
template<typename T > | |
bool | getPropIfPresent (const std::string &key, T &res) const |
bool | hasProp (const std::string &key) const |
void | clearProp (const std::string &key) const |
clears the value of a property More... | |
void | clearComputedProps () const |
clears all of our computed properties More... | |
void | updateProps (const RDProps &source, bool preserveExisting=false) |
update the properties from another More... | |
Additional Inherited Members | |
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Dict | dp_props |
MolBundle contains (conceptually) a collection of ROMols with the same topology
This is designed to allow handling things like enhanced stereochemistry, but can no doubt be (ab)used in other ways.
Definition at line 40 of file MolBundle.h.
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inline |
Definition at line 42 of file MolBundle.h.
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inline |
copy constructor
Definition at line 45 of file MolBundle.h.
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inlinevirtual |
Definition at line 48 of file MolBundle.h.
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inlinevirtual |
adds a new molecule and returns the total number of molecules enforces that the new molecule has the same number of atoms and bonds as the molecules that are already there.
Definition at line 58 of file MolBundle.h.
References PRECONDITION.
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inlinevirtual |
returns a particular molecule in the bundle
Definition at line 75 of file MolBundle.h.
Referenced by operator[]().
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inlinevirtual |
returns our molecules
Definition at line 51 of file MolBundle.h.
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inlinevirtual |
returns a particular molecule from the bundle
Definition at line 80 of file MolBundle.h.
References getMol().
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inlinevirtual |
returns the number of molecules from the bundle
Definition at line 73 of file MolBundle.h.