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RDKit
Open-source cheminformatics and machine learning.
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RDKit
Open-source cheminformatics and machine learning.
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#include <MolBundle.h>
Public Member Functions | |
| FixedMolSizeMolBundle () | |
| FixedMolSizeMolBundle (const FixedMolSizeMolBundle &other) | |
| copy constructor | |
| ~FixedMolSizeMolBundle () override=default | |
| size_t | addMol (boost::shared_ptr< ROMol > nmol) override |
| Public Member Functions inherited from RDKit::MolBundle | |
| MolBundle () | |
| MolBundle (const MolBundle &other) | |
| copy constructor | |
| MolBundle (const std::string &pkl) | |
| virtual | ~MolBundle () |
| MolBundle & | operator= (const MolBundle &other)=default |
| virtual const std::vector< boost::shared_ptr< ROMol > > & | getMols () const |
| returns our molecules | |
| virtual size_t | size () const |
| returns the number of molecules from the bundle | |
| virtual bool | empty () const |
| returns whether or not the bundle is empty | |
| virtual const boost::shared_ptr< ROMol > | getMol (size_t idx) const |
| returns a particular molecule in the bundle | |
| virtual const boost::shared_ptr< ROMol > | operator[] (size_t idx) const |
| returns a particular molecule from the bundle | |
| void | toStream (std::ostream &ss) const |
| serializes (pickles) to a stream | |
| std::string | serialize () const |
| returns a string with a serialized (pickled) representation | |
| void | initFromStream (std::istream &ss) |
| initializes from a stream pickle | |
| void | initFromString (const std::string &text) |
| initializes from a string pickle | |
| Public Member Functions inherited from RDKit::RDProps | |
| RDProps () | |
| RDProps (const RDProps &rhs) | |
| RDProps & | operator= (const RDProps &rhs) |
| RDProps (RDProps &&o) noexcept=default | |
| RDProps & | operator= (RDProps &&rhs) noexcept=default |
| void | clear () |
| const Dict & | getDict () const |
| gets the underlying Dictionary | |
| Dict & | getDict () |
| STR_VECT | getPropList (bool includePrivate=true, bool includeComputed=true) const |
returns a list with the names of our properties | |
| template<typename T> | |
| void | setProp (const std::string &key, T val, bool computed=false) const |
sets a property value | |
| template<typename T> | |
| void | getProp (const std::string &key, T &res) const |
| allows retrieval of a particular property value | |
| template<typename T> | |
| T | getProp (const std::string &key) const |
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. | |
| template<typename T> | |
| bool | getPropIfPresent (const std::string &key, T &res) const |
| bool | hasProp (const std::string &key) const |
| This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. | |
| void | clearProp (const std::string &key) const |
clears the value of a property | |
| void | clearComputedProps () const |
clears all of our computed properties | |
| void | updateProps (const RDProps &source, bool preserveExisting=false) |
| update the properties from another | |
Additional Inherited Members | |
| Protected Attributes inherited from RDKit::MolBundle | |
| std::vector< boost::shared_ptr< ROMol > > | d_mols |
| Protected Attributes inherited from RDKit::RDProps | |
| Dict | d_props |
FixedMolSizeMolBundle contains a collection of ROMols with the same number of atoms and bonds.
This is designed to allow handling things like enhanced stereochemistry, but can no doubt be (ab)used in other ways.
Implementation note: at the moment this isn't taking advantage of the fact that the number of atoms and bonds remains constant. This may be used in the future to allow this to be more efficient.
Definition at line 173 of file MolBundle.h.
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inline |
Definition at line 175 of file MolBundle.h.
References RDKit::MolBundle::MolBundle().
Referenced by FixedMolSizeMolBundle().
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inline |
copy constructor
Definition at line 178 of file MolBundle.h.
References FixedMolSizeMolBundle(), and RDKit::MolBundle::MolBundle().
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overridedefault |
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inlineoverridevirtual |
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.
Reimplemented from RDKit::MolBundle.
Definition at line 186 of file MolBundle.h.
References RDKit::MolBundle::d_mols, and PRECONDITION.
1.15.0