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RDKit
Open-source cheminformatics and machine learning.
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#include <RDProps.h>
Public Member Functions | |
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... | |
Protected Attributes | |
Dict | dp_props |
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Definition at line 24 of file RDProps.h.
References RDKit::Dict::reset().
Referenced by RDKit::RWMol::RWMol().
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clears all of our computed
properties
Definition at line 141 of file RDProps.h.
References RDKit::Dict::clearVal(), RDKit::detail::computedPropName, getPropIfPresent(), and RDKit::Dict::setVal().
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clears the value of a property
Notes:
property
with name key
exists, a KeyErrorException will be thrown.property
is marked as computed
, it will also be removed from our list of computedPropertiesThis
is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. Definition at line 128 of file RDProps.h.
References RDKit::Dict::clearVal(), RDKit::detail::computedPropName, getPropIfPresent(), and RDKit::Dict::setVal().
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gets the underlying Dictionary
Definition at line 26 of file RDProps.h.
References dp_props.
Referenced by RDKit::streamReadProps(), RDKit::streamWriteProps(), and updateProps().
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inline |
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allows retrieval of a particular property value
key | the name under which the property should be stored. If a property is already stored under this name, it will be replaced. |
res | a reference to the storage location for the value. |
Notes:
property
with name key
exists, a KeyErrorException will be thrown.boost::lexical_cast
machinery is used to attempt type conversions. If this fails, a boost::bad_lexical_cast
exception will be thrown.This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. Definition at line 98 of file RDProps.h.
References RDKit::Dict::getVal().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 104 of file RDProps.h.
References RDKit::Dict::getVal().
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returns whether or not we have a property
with name key
and assigns the value if we do This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 112 of file RDProps.h.
References RDKit::Dict::getValIfPresent().
Referenced by clearComputedProps(), clearProp(), getPropList(), and setProp().
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returns a list with the names of our properties
Definition at line 35 of file RDProps.h.
References RDKit::detail::computedPropName, getPropIfPresent(), and RDKit::Dict::keys().
Referenced by RDKit::streamWriteProps().
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This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
Definition at line 117 of file RDProps.h.
References RDKit::Dict::hasVal().
Referenced by RDKit::queryAtomMissingChiralTag().
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sets a property
value
key | the name under which the property should be stored. If a property is already stored under this name, it will be replaced. |
val | the value to be stored |
computed | (optional) allows the property to be flagged computed.This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. |
Definition at line 67 of file RDProps.h.
References RDKit::detail::computedPropName, getPropIfPresent(), and RDKit::Dict::setVal().
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update the properties from another
Definition at line 156 of file RDProps.h.
References getDict(), and RDKit::Dict::update().
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mutableprotected |
Definition at line 12 of file RDProps.h.
Referenced by RDKit::ChemicalReaction::ChemicalReaction(), getDict(), and operator=().