rdkit.Chem.rdChemReactions module¶

Module containing classes and functions for working with chemical reactions.

class rdkit.Chem.rdChemReactions.CartesianProductStrategy((object)self)¶

Bases: EnumerationStrategyBase

CartesianProductStrategy produces a standard walk through all possible reagent combinations:

(0,0,0), (1,0,0), (2,0,0) …

C++ signature :: void __init__(_object*)

class rdkit.Chem.rdChemReactions.ChemicalReaction((object)self)¶

Bases: instance

A class for storing and applying chemical reactions.

Sample Usage:

>>> from rdkit import Chem
>>> from rdkit.Chem import rdChemReactions
>>> rxn = rdChemReactions.ReactionFromSmarts('[C:1](=[O:2])O.[N:3]>>[C:1](=[O:2])[N:3]')
>>> reacts = (Chem.MolFromSmiles('C(=O)O'),Chem.MolFromSmiles('CNC'))
>>> products = rxn.RunReactants(reacts)
>>> len(products)
1
>>> len(products[0])
1
>>> Chem.MolToSmiles(products[0][0])
'CN(C)C=O'

Constructor, takes no arguments

C++ signature :
void __init__(_object*)

__init__( (object)self, (str)binStr) -> None :

C++ signature :
void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

__init__( (object)self, (ChemicalReaction)other) -> None :

C++ signature :
void __init__(_object*,RDKit::ChemicalReaction)

AddAgentTemplate((ChemicalReaction)self, (Mol)mol) → int :¶

adds a agent (a Molecule)

C++ signature :: unsigned int AddAgentTemplate(RDKit::ChemicalReaction {lvalue},boost::shared_ptr<RDKit::ROMol>)

AddProductTemplate((ChemicalReaction)self, (Mol)mol) → int :¶

adds a product (a Molecule)

C++ signature :: unsigned int AddProductTemplate(RDKit::ChemicalReaction {lvalue},boost::shared_ptr<RDKit::ROMol>)

AddReactantTemplate((ChemicalReaction)self, (Mol)mol) → int :¶

adds a reactant (a Molecule) to the reaction

C++ signature :: unsigned int AddReactantTemplate(RDKit::ChemicalReaction {lvalue},boost::shared_ptr<RDKit::ROMol>)

AddRecursiveQueriesToReaction((ChemicalReaction)reaction[, (dict)queries={}[, (str)propName='molFileValue'[, (bool)getLabels=False]]]) → object :¶

adds recursive queries and returns reactant labels

C++ signature :: boost::python::api::object AddRecursiveQueriesToReaction(RDKit::ChemicalReaction {lvalue} [,boost::python::dict={} [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >=’molFileValue’ [,bool=False]]])

ClearComputedProps((ChemicalReaction)self) → None :¶

Removes all computed properties from the reaction.

C++ signature :: void ClearComputedProps(RDKit::ChemicalReaction)

ClearProp((ChemicalReaction)self, (str)key) → None :¶

Removes a property from the reaction.

ARGUMENTS:

key: the name of the property to clear (a string).

C++ signature :: void ClearProp(RDKit::ChemicalReaction,char const*)

GetAgentTemplate((ChemicalReaction)self, (int)which) → Mol :¶

returns one of our agent templates

C++ signature :: RDKit::ROMol* GetAgentTemplate(RDKit::ChemicalReaction const*,unsigned int)

GetAgents((ChemicalReaction)self) → MOL_SPTR_VECT :¶

get the agent templates

C++ signature :: std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > > GetAgents(RDKit::ChemicalReaction {lvalue})

GetBoolProp((ChemicalReaction)self, (str)key) → bool :¶

Returns the Bool value of the property if possible.

ARGUMENTS:

key: the name of the property to return (a string).

RETURNS: a bool

NOTE:

If the property has not been set, a KeyError exception will be raised.

C++ signature :: bool GetBoolProp(RDKit::ChemicalReaction const*,char const*)

GetDoubleProp((ChemicalReaction)self, (str)key) → float :¶

Returns the double value of the property if possible.

ARGUMENTS:

key: the name of the property to return (a string).

RETURNS: a double

NOTE:

If the property has not been set, a KeyError exception will be raised.

C++ signature :: double GetDoubleProp(RDKit::ChemicalReaction const*,char const*)

GetIntProp((ChemicalReaction)self, (str)key) → int :¶

Returns the integer value of the property if possible.

ARGUMENTS:

key: the name of the property to return (a string).

RETURNS: an integer

NOTE:

If the property has not been set, a KeyError exception will be raised.

C++ signature :: int GetIntProp(RDKit::ChemicalReaction const*,char const*)

GetNumAgentTemplates((ChemicalReaction)self) → int :¶

returns the number of agents this reaction expects

C++ signature :: unsigned int GetNumAgentTemplates(RDKit::ChemicalReaction {lvalue})

GetNumProductTemplates((ChemicalReaction)self) → int :¶

returns the number of products this reaction generates

C++ signature :: unsigned int GetNumProductTemplates(RDKit::ChemicalReaction {lvalue})

GetNumReactantTemplates((ChemicalReaction)self) → int :¶

returns the number of reactants this reaction expects

C++ signature :: unsigned int GetNumReactantTemplates(RDKit::ChemicalReaction {lvalue})

GetProductTemplate((ChemicalReaction)self, (int)which) → Mol :¶

returns one of our product templates

C++ signature :: RDKit::ROMol* GetProductTemplate(RDKit::ChemicalReaction const*,unsigned int)

GetProducts((ChemicalReaction)self) → MOL_SPTR_VECT :¶

get the product templates

C++ signature :: std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > > GetProducts(RDKit::ChemicalReaction {lvalue})

GetProp((ChemicalReaction)self, (str)key) → str :¶

Returns the value of the property.

ARGUMENTS:

key: the name of the property to return (a string).

RETURNS: a string

NOTE:

If the property has not been set, a KeyError exception will be raised.

C++ signature :: std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetProp(RDKit::ChemicalReaction const*,char const*)

GetPropNames((ChemicalReaction)self[, (bool)includePrivate=False[, (bool)includeComputed=False]]) → _vectNSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEE :¶

Returns a tuple with all property names for this reaction.

ARGUMENTS:

includePrivate: (optional) toggles inclusion of private properties in the result set.
Defaults to 0.

includeComputed: (optional) toggles inclusion of computed properties in the result set.
Defaults to 0.

RETURNS: a tuple of strings

C++ signature :: std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > GetPropNames(RDKit::ChemicalReaction {lvalue} [,bool=False [,bool=False]])

GetPropsAsDict((ChemicalReaction)self[, (bool)includePrivate=False[, (bool)includeComputed=False[, (bool)autoConvertStrings=True]]]) → dict :¶

Returns a dictionary populated with the reaction’s properties.

n.b. Some properties are not able to be converted to python types.

ARGUMENTS:

includePrivate: (optional) toggles inclusion of private properties in the result set.
Defaults to False.

includeComputed: (optional) toggles inclusion of computed properties in the result set.
Defaults to False.

RETURNS: a dictionary

C++ signature :

boost::python::dict GetPropsAsDict(RDKit::ChemicalReaction [,bool=False [,bool=False [,bool=True]]])

GetReactantTemplate((ChemicalReaction)self, (int)which) → Mol :¶

returns one of our reactant templates

C++ signature :: RDKit::ROMol* GetReactantTemplate(RDKit::ChemicalReaction const*,unsigned int)

GetReactants((ChemicalReaction)self) → MOL_SPTR_VECT :¶

get the reactant templates

C++ signature :: std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > > GetReactants(RDKit::ChemicalReaction {lvalue})

GetReactingAtoms((ChemicalReaction)self[, (bool)mappedAtomsOnly=False]) → object :¶

returns a sequence of sequences with the atoms that change in the reaction

C++ signature :: boost::python::api::object GetReactingAtoms(RDKit::ChemicalReaction [,bool=False])

GetSubstructParams((ChemicalReaction)self) → SubstructMatchParameters :¶

get the parameter object controlling the substructure matching

C++ signature :: RDKit::SubstructMatchParameters* GetSubstructParams(RDKit::ChemicalReaction {lvalue})

GetUnsignedProp((ChemicalReaction)self, (str)key) → int :¶

Returns the unsigned int value of the property if possible.

ARGUMENTS:

key: the name of the property to return (a string).

RETURNS: an unsigned integer

NOTE:

If the property has not been set, a KeyError exception will be raised.

C++ signature :: unsigned int GetUnsignedProp(RDKit::ChemicalReaction const*,char const*)

HasProp((ChemicalReaction)self, (str)key) → int :¶

Queries a molecule to see if a particular property has been assigned.

ARGUMENTS:

key: the name of the property to check for (a string).

C++ signature :: int HasProp(RDKit::ChemicalReaction,char const*)

Initialize((ChemicalReaction)self[, (bool)silent=False]) → None :¶

initializes the reaction so that it can be used

C++ signature :: void Initialize(RDKit::ChemicalReaction {lvalue} [,bool=False])

IsInitialized((ChemicalReaction)self) → bool :¶

checks if the reaction is ready for use

C++ signature :: bool IsInitialized(RDKit::ChemicalReaction {lvalue})

IsMoleculeAgent((ChemicalReaction)self, (Mol)mol) → bool :¶

returns whether or not the molecule has a substructure match to one of the agents.

C++ signature :: bool IsMoleculeAgent(RDKit::ChemicalReaction,RDKit::ROMol)

IsMoleculeProduct((ChemicalReaction)self, (Mol)mol) → bool :¶

returns whether or not the molecule has a substructure match to one of the products.

C++ signature :: bool IsMoleculeProduct(RDKit::ChemicalReaction,RDKit::ROMol)

IsMoleculeReactant((ChemicalReaction)self, (Mol)mol) → bool :¶

returns whether or not the molecule has a substructure match to one of the reactants.

C++ signature :: bool IsMoleculeReactant(RDKit::ChemicalReaction,RDKit::ROMol)

RemoveAgentTemplates((ChemicalReaction)self[, (AtomPairsParameters)targetList=None]) → None :¶

Removes agents from reaction. If targetList is provide the agents will be transferred to that list.

C++ signature :: void RemoveAgentTemplates(RDKit::ChemicalReaction {lvalue} [,boost::python::api::object=None])

RemoveUnmappedProductTemplates((ChemicalReaction)self[, (float)thresholdUnmappedAtoms=0.2[, (bool)moveToAgentTemplates=True[, (AtomPairsParameters)targetList=None]]]) → None :¶

Removes molecules with an atom mapping ratio below thresholdUnmappedAtoms from product templates to the agent templates or to a given targetList

C++ signature :: void RemoveUnmappedProductTemplates(RDKit::ChemicalReaction* [,double=0.2 [,bool=True [,boost::python::api::object=None]]])

RemoveUnmappedReactantTemplates((ChemicalReaction)self[, (float)thresholdUnmappedAtoms=0.2[, (bool)moveToAgentTemplates=True[, (AtomPairsParameters)targetList=None]]]) → None :¶

Removes molecules with an atom mapping ratio below thresholdUnmappedAtoms from reactant templates to the agent templates or to a given targetList

C++ signature :: void RemoveUnmappedReactantTemplates(RDKit::ChemicalReaction* [,double=0.2 [,bool=True [,boost::python::api::object=None]]])

RunReactant((ChemicalReaction)self, (AtomPairsParameters)reactant, (int)reactionIdx) → object :¶

apply the reaction to a single reactant

C++ signature :: _object* RunReactant(RDKit::ChemicalReaction*,boost::python::api::object,unsigned int)

RunReactantInPlace((ChemicalReaction)self, (Mol)reactant[, (bool)removeUnmatchedAtoms=True]) → bool :¶

apply the reaction to a single reactant in place. The reactant itself is modified. This can only be used for single reactant - single product reactions.

C++ signature :: bool RunReactantInPlace(RDKit::ChemicalReaction*,RDKit::ROMol* [,bool=True])

RunReactants((ChemicalReaction)self, (tuple)reactants[, (int)maxProducts=1000]) → object :¶

apply the reaction to a sequence of reactant molecules and return the products as a tuple of tuples. If maxProducts is not zero, stop the reaction when maxProducts have been generated [default=1000]

C++ signature :
_object* RunReactants(RDKit::ChemicalReaction*,boost::python::tuple [,unsigned int=1000])

RunReactants( (ChemicalReaction)self, (list)reactants [, (int)maxProducts=1000]) -> object :

apply the reaction to a sequence of reactant molecules and return the products as a tuple of tuples. If maxProducts is not zero, stop the reaction when maxProducts have been generated [default=1000]

C++ signature :: _object* RunReactants(RDKit::ChemicalReaction*,boost::python::list [,unsigned int=1000])

SetBoolProp((ChemicalReaction)self, (str)key, (bool)val[, (bool)computed=False]) → None :¶

Sets a boolean valued molecular property

ARGUMENTS:

key: the name of the property to be set (a string).

value: the property value as a bool.

computed: (optional) marks the property as being computed.
Defaults to False.

C++ signature :: void SetBoolProp(RDKit::ChemicalReaction,char const*,bool [,bool=False])

SetDoubleProp((ChemicalReaction)self, (str)key, (float)val[, (bool)computed=False]) → None :¶

Sets a double valued molecular property

ARGUMENTS:

key: the name of the property to be set (a string).

value: the property value as a double.

computed: (optional) marks the property as being computed.
Defaults to 0.

C++ signature :: void SetDoubleProp(RDKit::ChemicalReaction,char const*,double [,bool=False])

SetIntProp((ChemicalReaction)self, (str)key, (int)val[, (bool)computed=False]) → None :¶

Sets an integer valued molecular property

ARGUMENTS:

key: the name of the property to be set (an unsigned number).

value: the property value as an integer.

computed: (optional) marks the property as being computed.
Defaults to False.

C++ signature :: void SetIntProp(RDKit::ChemicalReaction,char const*,int [,bool=False])

SetProp((ChemicalReaction)self, (str)key, (str)val[, (bool)computed=False]) → None :¶

Sets a molecular property

ARGUMENTS:

key: the name of the property to be set (a string).

value: the property value (a string).

computed: (optional) marks the property as being computed.
Defaults to False.

C++ signature :: void SetProp(RDKit::ChemicalReaction,char const*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False])

SetUnsignedProp((ChemicalReaction)self, (str)key, (int)val[, (bool)computed=False]) → None :¶

Sets an unsigned integer valued molecular property

ARGUMENTS:

key: the name of the property to be set (a string).

value: the property value as an unsigned integer.

computed: (optional) marks the property as being computed.
Defaults to False.

C++ signature :: void SetUnsignedProp(RDKit::ChemicalReaction,char const*,unsigned int [,bool=False])

ToBinary((ChemicalReaction)self) → object :¶

Returns a binary string representation of the reaction.

C++ signature :
boost::python::api::object ToBinary(RDKit::ChemicalReaction)

ToBinary( (ChemicalReaction)self, (int)propertyFlags) -> object :

Returns a binary string representation of the reaction.

C++ signature :: boost::python::api::object ToBinary(RDKit::ChemicalReaction,unsigned int)

Validate((ChemicalReaction)self[, (bool)silent=False]) → tuple :¶

checks the reaction for potential problems, returns (numWarnings,numErrors)

C++ signature :: boost::python::tuple Validate(RDKit::ChemicalReaction const* [,bool=False])

rdkit.Chem.rdChemReactions.Compute2DCoordsForReaction((ChemicalReaction)reaction[, (float)spacing=1.0[, (bool)updateProps=True[, (bool)canonOrient=True[, (int)nFlipsPerSample=0[, (int)nSample=0[, (int)sampleSeed=0[, (bool)permuteDeg4Nodes=False[, (float)bondLength=-1.0]]]]]]]]) → None :¶

Compute 2D coordinates for a reaction.

ARGUMENTS:

reaction - the reaction of interest
spacing - the amount of space left between components of the reaction
canonOrient - orient the reactants and products in a canonical way
updateProps - if set, properties such as conjugation and
hybridization will be calculated for the reactant and product templates before generating coordinates. This should result in better depictions, but can lead to errors in some cases.
nFlipsPerSample - number of rotatable bonds that are
flipped at random at a time.
nSample - Number of random samplings of rotatable bonds.
sampleSeed - seed for the random sampling process.
permuteDeg4Nodes - allow permutation of bonds at a degree 4
node during the sampling process
bondLength - change the default bond length for depiction

C++ signature :

void Compute2DCoordsForReaction(RDKit::ChemicalReaction {lvalue} [,double=1.0 [,bool=True [,bool=True [,unsigned int=0 [,unsigned int=0 [,int=0 [,bool=False [,double=-1.0]]]]]]]])

rdkit.Chem.rdChemReactions.CreateDifferenceFingerprintForReaction((ChemicalReaction)reaction[, (ReactionFingerprintParams)ReactionFingerPrintParams=<rdkit.Chem.rdChemReactions.ReactionFingerprintParams object at 0x7461926e92c0>]) → UIntSparseIntVect :¶

construct a difference fingerprint for a ChemicalReaction by subtracting the reactant fingerprint from the product fingerprint

C++ signature :: RDKit::SparseIntVect<unsigned int>* CreateDifferenceFingerprintForReaction(RDKit::ChemicalReaction [,RDKit::ReactionFingerprintParams=<rdkit.Chem.rdChemReactions.ReactionFingerprintParams object at 0x7461926e92c0>])

rdkit.Chem.rdChemReactions.CreateStructuralFingerprintForReaction((ChemicalReaction)reaction[, (ReactionFingerprintParams)ReactionFingerPrintParams=<rdkit.Chem.rdChemReactions.ReactionFingerprintParams object at 0x7461926e8fc0>]) → ExplicitBitVect :¶

construct a structural fingerprint for a ChemicalReaction by concatenating the reactant fingerprint and the product fingerprint

C++ signature :: ExplicitBitVect* CreateStructuralFingerprintForReaction(RDKit::ChemicalReaction [,RDKit::ReactionFingerprintParams=<rdkit.Chem.rdChemReactions.ReactionFingerprintParams object at 0x7461926e8fc0>])

class rdkit.Chem.rdChemReactions.EnumerateLibrary¶

Bases: EnumerateLibraryBase

This class allows easy enumeration of reactions. Simply provide a reaction and a set of reagents and you are off the races.

Note that this functionality should be considered beta and that the API may change in a future release.

EnumerateLibrary follows the python enumerator protocol, for example:

library = EnumerateLibrary(rxn, bbs) for products in library:

… do something with the product

It is useful to sanitize reactions before hand:

SanitizeRxn(rxn) library = EnumerateLibrary(rxn, bbs)

If ChemDraw style reaction semantics are prefereed, you can apply the ChemDraw parameters:

SanitizeRxn(rxn, params=GetChemDrawRxnAdjustParams())

For one, this enforces only matching RGroups and assumes all atoms have fully satisfied valences.

Each product has the same output as applying a set of reagents to the libraries reaction.

This can be a bit confusing as each product can have multiple molecules generated. The returned data structure is as follows:

[ [products1], [products2],… ]

Where products1 are the molecule products for the reactions first product template and products2 are the molecule products for the second product template. Since each reactant can match more than once, there may be multiple product molecules for each template.

for products in library:

for results_for_product_template in products:

for mol in results_for_product_template:: Chem.MolToSmiles(mol) # finally have a molecule!

For sufficiently large libraries, using this iteration strategy is not recommended as the library may contain more products than atoms in the universe. To help with this, you can supply an enumeration strategy. The default strategy is a CartesianProductStrategy which enumerates everything. RandomSampleStrategy randomly samples the products but this strategy never terminates, however, python supplies itertools:

import itertools library = EnumerateLibrary(rxn, bbs, rdChemReactions.RandomSampleStrategy()) for result in itertools.islice(library, 1000):

# do something with the first 1000 samples

for result in itertools.islice(library, 1000):: # do something with the next 1000 samples

Libraries are also serializable, including their current state:

s = library.Serialize() library2 = EnumerateLibrary() library2.InitFromString(s) for result in itertools.islice(libary2, 1000):

# do something with the next 1000 samples

__init__( (object)self) -> None :

C++ signature :
void __init__(_object*)

__init__( (object)self, (ChemicalReaction)rxn, (list)reagents [, (EnumerationParams)params]) -> None :

C++ signature :
void __init__(_object*,RDKit::ChemicalReaction,boost::python::list [,RDKit::EnumerationParams])

__init__( (object)self, (ChemicalReaction)rxn, (tuple)reagents [, (EnumerationParams)params]) -> None :

C++ signature :
void __init__(_object*,RDKit::ChemicalReaction,boost::python::tuple [,RDKit::EnumerationParams])

__init__( (object)self, (ChemicalReaction)rxn, (list)reagents, (EnumerationStrategyBase)enumerator [, (EnumerationParams)params]) -> None :

C++ signature :
void __init__(_object*,RDKit::ChemicalReaction,boost::python::list,RDKit::EnumerationStrategyBase [,RDKit::EnumerationParams])

__init__( (object)self, (ChemicalReaction)rxn, (tuple)reagents, (EnumerationStrategyBase)enumerator [, (EnumerationParams)params]) -> None :

C++ signature :
void __init__(_object*,RDKit::ChemicalReaction,boost::python::tuple,RDKit::EnumerationStrategyBase [,RDKit::EnumerationParams])

GetReagents((EnumerateLibrary)self) → VectMolVect :¶

Return the reagents used in this library.

C++ signature :: std::vector<std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > >, std::allocator<std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > > > > GetReagents(RDKit::EnumerateLibraryWrap {lvalue})

class rdkit.Chem.rdChemReactions.EnumerateLibraryBase¶

Bases: instance

Raises an exception This class cannot be instantiated from Python

GetEnumerator((EnumerateLibraryBase)self) → EnumerationStrategyBase :¶

Returns the enumation strategy for the current library

C++ signature :: RDKit::EnumerationStrategyBase GetEnumerator(RDKit::EnumerateLibraryBase {lvalue})

GetPosition((EnumerateLibraryBase)self) → VectSizeT :¶

Returns the current enumeration position into the reagent vectors

C++ signature :: std::vector<unsigned long, std::allocator<unsigned long> > GetPosition(RDKit::EnumerateLibraryBase {lvalue})

GetReaction((EnumerateLibraryBase)self) → ChemicalReaction :¶

Returns the chemical reaction for this library

C++ signature :: RDKit::ChemicalReaction GetReaction(RDKit::EnumerateLibraryBase {lvalue})

GetState((EnumerateLibraryBase)self) → str :¶

Returns the current enumeration state (position) of the library. This position can be used to restart the library from a known position

C++ signature :: std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetState(RDKit::EnumerateLibraryBase {lvalue})

InitFromString((EnumerateLibraryBase)self, (str)data) → None :¶

Inititialize the library from a binary string

C++ signature :: void InitFromString(RDKit::EnumerateLibraryBase {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

ResetState((EnumerateLibraryBase)self) → None :¶

Returns the current enumeration state (position) of the library to the start.

C++ signature :: void ResetState(RDKit::EnumerateLibraryBase {lvalue})

Serialize((EnumerateLibraryBase)self) → object :¶

Serialize the library to a binary string. Note that the position in the library is serialized as well. Care should be taken when serializing. See GetState/SetState for position manipulation.

C++ signature :: boost::python::api::object Serialize(RDKit::EnumerateLibraryBase)

SetState((EnumerateLibraryBase)self, (str)state) → None :¶

Sets the enumeration state (position) of the library.

C++ signature :: void SetState(RDKit::EnumerateLibraryBase {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

next((EnumerateLibraryBase)self) → object :¶

Return the next molecule from the enumeration.

C++ signature :: _object* next(RDKit::EnumerateLibraryBase*)

nextSmiles((EnumerateLibraryBase)self) → VectorOfStringVectors :¶

Return the next smiles string from the enumeration.

C++ signature :: std::vector<std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > >, std::allocator<std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > > > nextSmiles(RDKit::EnumerateLibraryBase {lvalue})

rdkit.Chem.rdChemReactions.EnumerateLibraryCanSerialize() → bool :¶

Returns True if the EnumerateLibrary is serializable (requires boost serialization

C++ signature :: bool EnumerateLibraryCanSerialize()

class rdkit.Chem.rdChemReactions.EnumerationParams¶

Bases: instance

Controls some aspects of how the enumeration is performed. Options:

reagentMaxMatchCount [ default Infinite ]
This specifies how many times the reactant template can match a reagent.

sanePartialProducts [default false]

If true, forces all products of the reagent plus the product templates
pass chemical sanitization. Note that if the product template itself does not pass sanitization, then none of the products will.

__init__( (object)self) -> None :

C++ signature :
void __init__(_object*)

property reagentMaxMatchCount¶

property sanePartialProducts¶

class rdkit.Chem.rdChemReactions.EnumerationStrategyBase¶

Bases: instance

Raises an exception This class cannot be instantiated from Python

GetNumPermutations((EnumerationStrategyBase)self) → int :¶

Returns the total number of results for this enumeration strategy. Note that some strategies are effectively infinite.

C++ signature :: unsigned long GetNumPermutations(RDKit::EnumerationStrategyBase {lvalue})

GetPosition((EnumerationStrategyBase)self) → VectSizeT :¶

Return the current indices into the arrays of reagents

C++ signature :: std::vector<unsigned long, std::allocator<unsigned long> > GetPosition(RDKit::EnumerationStrategyBase {lvalue})

Initialize((EnumerationStrategyBase)self, (ChemicalReaction)rxn, (list)ob) → None :¶

C++ signature :: void Initialize(RDKit::EnumerationStrategyBase {lvalue},RDKit::ChemicalReaction {lvalue},boost::python::list)

Skip((EnumerationStrategyBase)self, (int)skipCount) → bool :¶

Skip the next Nth results. note: this may be an expensive operation depending on the enumeration strategy used. It is recommended to use the enumerator state to advance to a known position

C++ signature :: bool Skip(RDKit::EnumerationStrategyBase {lvalue},unsigned long)

Type((EnumerationStrategyBase)self) → str :¶

Returns the enumeration strategy type as a string.

C++ signature :: char const* Type(RDKit::EnumerationStrategyBase {lvalue})

next((EnumerationStrategyBase)self) → VectSizeT :¶

Return the next indices into the arrays of reagents

C++ signature :
std::vector<unsigned long, std::allocator<unsigned long> > next(RDKit::EnumerationStrategyBase {lvalue})

next( (EnumerationStrategyBase)arg1) -> None :

C++ signature :
void next(RDKit::EnumerationStrategyBase* {lvalue})

class rdkit.Chem.rdChemReactions.EvenSamplePairsStrategy((object)self)¶

Bases: EnumerationStrategyBase

Randomly sample Pairs evenly from a collection of building blocks This is a good strategy for choosing a relatively small selection of building blocks from a larger set. As the amount of work needed to retrieve the next evenly sample building block grows with the number of samples, this method performs progressively worse as the number of samples gets larger. See EnumerationStrategyBase for more details.

C++ signature :: void __init__(_object*)

Stats((EvenSamplePairsStrategy)self) → str :¶

Return the statistics log of the pairs used in the current enumeration.

C++ signature :: std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > Stats(RDKit::EvenSamplePairsStrategy {lvalue})

class rdkit.Chem.rdChemReactions.FingerprintType¶

Bases: enum

AtomPairFP = rdkit.Chem.rdChemReactions.FingerprintType.AtomPairFP¶

MorganFP = rdkit.Chem.rdChemReactions.FingerprintType.MorganFP¶

PatternFP = rdkit.Chem.rdChemReactions.FingerprintType.PatternFP¶

RDKitFP = rdkit.Chem.rdChemReactions.FingerprintType.RDKitFP¶

TopologicalTorsion = rdkit.Chem.rdChemReactions.FingerprintType.TopologicalTorsion¶

names = {'AtomPairFP': rdkit.Chem.rdChemReactions.FingerprintType.AtomPairFP, 'MorganFP': rdkit.Chem.rdChemReactions.FingerprintType.MorganFP, 'PatternFP': rdkit.Chem.rdChemReactions.FingerprintType.PatternFP, 'RDKitFP': rdkit.Chem.rdChemReactions.FingerprintType.RDKitFP, 'TopologicalTorsion': rdkit.Chem.rdChemReactions.FingerprintType.TopologicalTorsion}¶

values = {1: rdkit.Chem.rdChemReactions.FingerprintType.AtomPairFP, 2: rdkit.Chem.rdChemReactions.FingerprintType.TopologicalTorsion, 3: rdkit.Chem.rdChemReactions.FingerprintType.MorganFP, 4: rdkit.Chem.rdChemReactions.FingerprintType.RDKitFP, 5: rdkit.Chem.rdChemReactions.FingerprintType.PatternFP}¶

rdkit.Chem.rdChemReactions.GetChemDrawRxnAdjustParams() → AdjustQueryParameters :¶

(deprecated, see MatchOnlyAtRgroupsAdjustParams): Returns the chemdraw style adjustment parameters for reactant templates
C++ signature :: RDKit::MolOps::AdjustQueryParameters GetChemDrawRxnAdjustParams()

rdkit.Chem.rdChemReactions.GetDefaultAdjustParams() → AdjustQueryParameters :¶

Returns the default adjustment parameters for reactant templates

C++ signature :: RDKit::MolOps::AdjustQueryParameters GetDefaultAdjustParams()

rdkit.Chem.rdChemReactions.HasAgentTemplateSubstructMatch((ChemicalReaction)reaction, (ChemicalReaction)queryReaction) → bool :¶

tests if the agents of a queryReaction are the same as those of a reaction

C++ signature :: bool HasAgentTemplateSubstructMatch(RDKit::ChemicalReaction,RDKit::ChemicalReaction)

rdkit.Chem.rdChemReactions.HasProductTemplateSubstructMatch((ChemicalReaction)reaction, (ChemicalReaction)queryReaction) → bool :¶

tests if the products of a queryReaction are substructures of the products of a reaction

C++ signature :: bool HasProductTemplateSubstructMatch(RDKit::ChemicalReaction,RDKit::ChemicalReaction)

rdkit.Chem.rdChemReactions.HasReactantTemplateSubstructMatch((ChemicalReaction)reaction, (ChemicalReaction)queryReaction) → bool :¶

tests if the reactants of a queryReaction are substructures of the reactants of a reaction

C++ signature :: bool HasReactantTemplateSubstructMatch(RDKit::ChemicalReaction,RDKit::ChemicalReaction)

rdkit.Chem.rdChemReactions.HasReactionAtomMapping((ChemicalReaction)rxn) → bool :¶

tests if a reaction obtains any atom mapping

C++ signature :: bool HasReactionAtomMapping(RDKit::ChemicalReaction)

rdkit.Chem.rdChemReactions.HasReactionSubstructMatch((ChemicalReaction)reaction, (ChemicalReaction)queryReaction[, (bool)includeAgents=False]) → bool :¶

tests if the queryReaction is a substructure of a reaction

C++ signature :: bool HasReactionSubstructMatch(RDKit::ChemicalReaction,RDKit::ChemicalReaction [,bool=False])

rdkit.Chem.rdChemReactions.IsReactionTemplateMoleculeAgent((Mol)molecule, (float)agentThreshold) → bool :¶

tests if a molecule can be classified as an agent depending on the ratio of mapped atoms and a give threshold

C++ signature :: bool IsReactionTemplateMoleculeAgent(RDKit::ROMol,double)

class rdkit.Chem.rdChemReactions.MOL_SPTR_VECT((object)arg1)¶

Bases: instance

C++ signature :: void __init__(_object*)

append((MOL_SPTR_VECT)arg1, (AtomPairsParameters)arg2) → None :¶

C++ signature :: void append(std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > > {lvalue},boost::python::api::object)

extend((MOL_SPTR_VECT)arg1, (AtomPairsParameters)arg2) → None :¶

C++ signature :: void extend(std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > > {lvalue},boost::python::api::object)

rdkit.Chem.rdChemReactions.MatchOnlyAtRgroupsAdjustParams() → AdjustQueryParameters :¶

Only match at the specified rgroup locations in the reactant templates

C++ signature :: RDKit::MolOps::AdjustQueryParameters MatchOnlyAtRgroupsAdjustParams()

rdkit.Chem.rdChemReactions.MrvBlockIsReaction((str)mrvData) → bool :¶

returns whether or not an MRV block contains reaction data

C++ signature :: bool MrvBlockIsReaction(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

rdkit.Chem.rdChemReactions.MrvFileIsReaction((str)filename) → bool :¶

returns whether or not an MRV file contains reaction data

C++ signature :: bool MrvFileIsReaction(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

rdkit.Chem.rdChemReactions.PreprocessReaction((ChemicalReaction)reaction[, (dict)queries={}[, (str)propName='molFileValue']]) → object :¶

A function for preprocessing reactions with more specific queries. Queries are indicated by labels on atoms (molFileAlias property by default) When these labels are found, more specific queries are placed on the atoms. By default, the available quieries come from

FilterCatalog.GetFlattenedFunctionalGroupHierarchy(True)n

Sample Usage:

>>> from rdkit import Chem, RDConfig
>>> from rdkit.Chem import MolFromSmiles, AllChem
>>> from rdkit.Chem.rdChemReactions import PreprocessReaction
>>> import os
>>> testFile = os.path.join(RDConfig.RDCodeDir,'Chem','SimpleEnum','test_data','boronic1.rxn')
>>> rxn = AllChem.ReactionFromRxnFile(testFile)
>>> rxn.Initialize()
>>> nWarn,nError,nReacts,nProds,reactantLabels = PreprocessReaction(rxn)
>>> nWarn
0
>>> nError
0
>>> nReacts
2
>>> nProds
1
>>> reactantLabels
(((0, 'halogen.bromine.aromatic'),), ((1, 'boronicacid'),))

If there are functional group labels in the input reaction (via atoms with molFileValue properties), the corresponding atoms will have queries added to them so that they only match such things. We can see this here:

>>> rxn = AllChem.ReactionFromRxnFile(testFile)
>>> rxn.Initialize()
>>> r1 = rxn.GetReactantTemplate(0)
>>> m1 = Chem.MolFromSmiles('CCBr')
>>> m2 = Chem.MolFromSmiles('c1ccccc1Br')

These both match because the reaction file itself just has R1-Br:

>>> m1.HasSubstructMatch(r1)
True
>>> m2.HasSubstructMatch(r1)
True

After preprocessing, we only match the aromatic Br:

>>> d = PreprocessReaction(rxn)
>>> m1.HasSubstructMatch(r1)
False
>>> m2.HasSubstructMatch(r1)
True

We also support or queries in the values field (separated by commas):

>>> testFile = os.path.join(RDConfig.RDCodeDir,'Chem','SimpleEnum','test_data','azide_reaction.rxn')
>>> rxn = AllChem.ReactionFromRxnFile(testFile)
>>> rxn.Initialize()
>>> reactantLabels = PreprocessReaction(rxn)[-1]
>>> reactantLabels
(((1, 'azide'),), ((1, 'carboxylicacid,acidchloride'),))
>>> m1 = Chem.MolFromSmiles('CC(=O)O')
>>> m2 = Chem.MolFromSmiles('CC(=O)Cl')
>>> m3 = Chem.MolFromSmiles('CC(=O)N')
>>> r2 = rxn.GetReactantTemplate(1)
>>> m1.HasSubstructMatch(r2)
True
>>> m2.HasSubstructMatch(r2)
True
>>> m3.HasSubstructMatch(r2)
False

unrecognized final group types are returned as None:

>>> testFile = os.path.join(RDConfig.RDCodeDir,'Chem','SimpleEnum','test_data','bad_value1.rxn')
>>> rxn = AllChem.ReactionFromRxnFile(testFile)
>>> rxn.Initialize()
>>> nWarn,nError,nReacts,nProds,reactantLabels = PreprocessReaction(rxn)
Traceback (most recent call last):
  ...
KeyError: 'boromicacid'

One unrecognized group type in a comma-separated list makes the whole thing fail:

>>> testFile = os.path.join(RDConfig.RDCodeDir,'Chem','SimpleEnum','test_data','bad_value2.rxn')
>>> rxn = AllChem.ReactionFromRxnFile(testFile)
>>> rxn.Initialize()
>>> nWarn,nError,nReacts,nProds,reactantLabels = PreprocessReaction(rxn)
Traceback (most recent call last):
  ...
KeyError: 'carboxylicacid,acidchlroide'
>>> testFile = os.path.join(RDConfig.RDCodeDir,'Chem','SimpleEnum','test_data','bad_value3.rxn')
>>> rxn = AllChem.ReactionFromRxnFile(testFile)
>>> rxn.Initialize()
>>> nWarn,nError,nReacts,nProds,reactantLabels = PreprocessReaction(rxn)
Traceback (most recent call last):
  ...
KeyError: 'carboxyliccaid,acidchloride'
>>> rxn = rdChemReactions.ChemicalReaction()
>>> rxn.Initialize()
>>> nWarn,nError,nReacts,nProds,reactantLabels = PreprocessReaction(rxn)
>>> reactantLabels
()
>>> reactantLabels == ()
True

C++ signature :

boost::python::api::object PreprocessReaction(RDKit::ChemicalReaction {lvalue} [,boost::python::dict={} [,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >=’molFileValue’]])

class rdkit.Chem.rdChemReactions.RandomSampleAllBBsStrategy((object)self)¶

Bases: EnumerationStrategyBase

RandomSampleAllBBsStrategy randomly samples from the reagent sets with the constraint that all building blocks are samples as early as possible. Note that this strategy never halts and can produce duplicates.

C++ signature :: void __init__(_object*)

class rdkit.Chem.rdChemReactions.RandomSampleStrategy((object)self)¶

Bases: EnumerationStrategyBase

RandomSampleStrategy simply randomly samples from the reagent sets. Note that this strategy never halts and can produce duplicates.

C++ signature :: void __init__(_object*)

class rdkit.Chem.rdChemReactions.ReactionFingerprintParams((object)self)¶

Bases: instance

A class for storing parameters to manipulate the calculation of fingerprints of chemical reactions.

Constructor, takes no arguments

C++ signature :
void __init__(_object*)

__init__( (object)self, (bool)includeAgents, (float)bitRatioAgents, (int)nonAgentWeight, (int)agentWeight, (int)fpSize, (FingerprintType)fpType) -> None :

C++ signature :
void __init__(_object*,bool,double,unsigned int,int,unsigned int,RDKit::FingerprintType)

property agentWeight¶

property bitRatioAgents¶

property fpSize¶

property fpType¶

property includeAgents¶

property nonAgentWeight¶

rdkit.Chem.rdChemReactions.ReactionFromMolecule((Mol)mol) → ChemicalReaction :¶

construct a ChemicalReaction from an molecule if the RXN role property of the molecule is set

C++ signature :: RDKit::ChemicalReaction* ReactionFromMolecule(RDKit::ROMol)

rdkit.Chem.rdChemReactions.ReactionFromMrvBlock((AtomPairsParameters)rxnblock[, (bool)sanitize=False[, (bool)removeHs=False]]) → ChemicalReaction :¶

construct a ChemicalReaction from a string in Marvin (mrv) format

C++ signature :
RDKit::ChemicalReaction* ReactionFromMrvBlock(boost::python::api::object [,bool=False [,bool=False]])

ReactionFromMrvBlock( (AtomPairsParameters)rxnblock [, (bool)sanitize=False [, (bool)removeHs=False]]) -> ChemicalReaction :

construct a ChemicalReaction from a string in Marvin (mrv) format

C++ signature :: RDKit::ChemicalReaction* ReactionFromMrvBlock(boost::python::api::object [,bool=False [,bool=False]])

rdkit.Chem.rdChemReactions.ReactionFromMrvFile((str)filename[, (bool)sanitize=False[, (bool)removeHs=False]]) → ChemicalReaction :¶

construct a ChemicalReaction from an Marvin (mrv) rxn file

C++ signature :: RDKit::ChemicalReaction* ReactionFromMrvFile(char const* [,bool=False [,bool=False]])

rdkit.Chem.rdChemReactions.ReactionFromPNGFile((str)fname) → ChemicalReaction :¶

construct a ChemicalReaction from metadata in a PNG file

C++ signature :: RDKit::ChemicalReaction* ReactionFromPNGFile(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

rdkit.Chem.rdChemReactions.ReactionFromPNGString((str)data) → ChemicalReaction :¶

construct a ChemicalReaction from an string with PNG data

C++ signature :: RDKit::ChemicalReaction* ReactionFromPNGString(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

rdkit.Chem.rdChemReactions.ReactionFromRxnBlock((str)rxnblock[, (bool)sanitize=False[, (bool)removeHs=False[, (bool)strictParsing=True]]]) → ChemicalReaction :¶

construct a ChemicalReaction from a string in MDL rxn format

C++ signature :: RDKit::ChemicalReaction* ReactionFromRxnBlock(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False [,bool=False [,bool=True]]])

rdkit.Chem.rdChemReactions.ReactionFromRxnFile((str)filename[, (bool)sanitize=False[, (bool)removeHs=False[, (bool)strictParsing=True]]]) → ChemicalReaction :¶

construct a ChemicalReaction from an MDL rxn file

C++ signature :: RDKit::ChemicalReaction* ReactionFromRxnFile(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False [,bool=False [,bool=True]]])

rdkit.Chem.rdChemReactions.ReactionFromSmarts((str)SMARTS[, (dict)replacements={}[, (bool)useSmiles=False]]) → ChemicalReaction :¶

construct a ChemicalReaction from a reaction SMARTS string. see the documentation for rdkit.Chem.MolFromSmiles for an explanation of the replacements argument.

C++ signature :: RDKit::ChemicalReaction* ReactionFromSmarts(char const* [,boost::python::dict={} [,bool=False]])

rdkit.Chem.rdChemReactions.ReactionMetadataToPNGFile((ChemicalReaction)mol, (AtomPairsParameters)filename[, (bool)includePkl=True[, (bool)includeSmiles=True[, (bool)includeSmarts=False[, (bool)includeMol=False]]]]) → object :¶

Reads the contents of a PNG file and adds metadata about a reaction to it. The modified file contents are returned.

C++ signature :: boost::python::api::object ReactionMetadataToPNGFile(RDKit::ChemicalReaction,boost::python::api::object [,bool=True [,bool=True [,bool=False [,bool=False]]]])

rdkit.Chem.rdChemReactions.ReactionMetadataToPNGString((ChemicalReaction)mol, (AtomPairsParameters)pngdata[, (bool)includePkl=True[, (bool)includeSmiles=True[, (bool)includeSmarts=False[, (bool)includeRxn=False]]]]) → object :¶

Adds metadata about a reaction to the PNG string passed in.The modified string is returned.

C++ signature :: boost::python::api::object ReactionMetadataToPNGString(RDKit::ChemicalReaction,boost::python::api::object [,bool=True [,bool=True [,bool=False [,bool=False]]]])

rdkit.Chem.rdChemReactions.ReactionToMolecule((ChemicalReaction)reaction) → Mol :¶

construct a molecule for a ChemicalReaction with RXN role property set

C++ signature :: RDKit::ROMol* ReactionToMolecule(RDKit::ChemicalReaction)

rdkit.Chem.rdChemReactions.ReactionToMrvBlock((ChemicalReaction)reaction[, (bool)prettyPrint=False]) → str :¶

construct a string in Marvin (MRV) rxn format for a ChemicalReaction

C++ signature :: std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > ReactionToMrvBlock(RDKit::ChemicalReaction [,bool=False])

rdkit.Chem.rdChemReactions.ReactionToMrvFile((ChemicalReaction)reaction, (str)filename[, (bool)prettyPrint=False]) → None :¶

write a Marvin (MRV) rxn file for a ChemicalReaction

C++ signature :: void ReactionToMrvFile(RDKit::ChemicalReaction,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,bool=False])

rdkit.Chem.rdChemReactions.ReactionToRxnBlock((ChemicalReaction)reaction[, (bool)separateAgents=False[, (bool)forceV3000=False]]) → str :¶

construct a string in MDL rxn format for a ChemicalReaction

C++ signature :: std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > ReactionToRxnBlock(RDKit::ChemicalReaction [,bool=False [,bool=False]])

rdkit.Chem.rdChemReactions.ReactionToSmarts((ChemicalReaction)reaction) → str :¶

construct a reaction SMARTS string for a ChemicalReaction

C++ signature :: std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > ReactionToSmarts(RDKit::ChemicalReaction)

rdkit.Chem.rdChemReactions.ReactionToSmiles((ChemicalReaction)reaction[, (bool)canonical=True]) → str :¶

construct a reaction SMILES string for a ChemicalReaction

C++ signature :: std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > ReactionToSmiles(RDKit::ChemicalReaction [,bool=True])

rdkit.Chem.rdChemReactions.ReactionToV3KRxnBlock((ChemicalReaction)reaction[, (bool)separateAgents=False]) → str :¶

construct a string in MDL v3000 rxn format for a ChemicalReaction

C++ signature :: std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > ReactionToV3KRxnBlock(RDKit::ChemicalReaction [,bool=False])

rdkit.Chem.rdChemReactions.ReactionsFromCDXMLBlock((AtomPairsParameters)rxnblock[, (bool)sanitize=False[, (bool)removeHs=False]]) → object :¶

construct a tuple of ChemicalReactions from a string in CDXML format

C++ signature :: boost::python::api::object ReactionsFromCDXMLBlock(boost::python::api::object [,bool=False [,bool=False]])

rdkit.Chem.rdChemReactions.ReactionsFromCDXMLFile((str)filename[, (bool)sanitize=False[, (bool)removeHs=False]]) → object :¶

construct a tuple of ChemicalReactions from a CDXML rxn file

C++ signature :: boost::python::api::object ReactionsFromCDXMLFile(char const* [,bool=False [,bool=False]])

rdkit.Chem.rdChemReactions.ReduceProductToSideChains((Mol)product[, (bool)addDummyAtoms=True]) → Mol :¶

reduce the product of a reaction to the side chains added by the reaction. The output is a molecule with attached wildcards indicating where the product was attached. The dummy atom has the same reaction-map number as the product atom (if available).

C++ signature :: RDKit::ROMol* ReduceProductToSideChains(boost::shared_ptr<RDKit::ROMol> [,bool=True])

rdkit.Chem.rdChemReactions.RemoveMappingNumbersFromReactions((ChemicalReaction)reaction) → None :¶

Removes the mapping numbers from the molecules of a reaction

C++ signature :: void RemoveMappingNumbersFromReactions(RDKit::ChemicalReaction)

class rdkit.Chem.rdChemReactions.SanitizeFlags¶

Bases: enum

SANITIZE_ADJUST_REACTANTS = rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_ADJUST_REACTANTS¶

SANITIZE_ALL = rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_ALL¶

SANITIZE_ATOM_MAPS = rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_ATOM_MAPS¶

SANITIZE_MERGEHS = rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_MERGEHS¶

SANITIZE_NONE = rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_NONE¶

SANITIZE_RGROUP_NAMES = rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_RGROUP_NAMES¶

names = {'SANITIZE_ADJUST_REACTANTS': rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_ADJUST_REACTANTS, 'SANITIZE_ALL': rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_ALL, 'SANITIZE_ATOM_MAPS': rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_ATOM_MAPS, 'SANITIZE_MERGEHS': rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_MERGEHS, 'SANITIZE_NONE': rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_NONE, 'SANITIZE_RGROUP_NAMES': rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_RGROUP_NAMES}¶

values = {0: rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_NONE, 1: rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_RGROUP_NAMES, 2: rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_ATOM_MAPS, 4: rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_ADJUST_REACTANTS, 8: rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_MERGEHS, 4294967295: rdkit.Chem.rdChemReactions.SanitizeFlags.SANITIZE_ALL}¶

rdkit.Chem.rdChemReactions.SanitizeRxn((ChemicalReaction)rxn[, (int)sanitizeOps=4294967295[, (AdjustQueryParameters)params=<rdkit.Chem.rdmolops.AdjustQueryParameters object at 0x746192812d40>[, (bool)catchErrors=False]]]) → SanitizeFlags :¶

Does some sanitization of the reactant and product templates of a reaction.

The reaction is modified in place.

If sanitization fails, an exception will be thrown unless catchErrors is set

ARGUMENTS:

rxn: the reaction to be modified

sanitizeOps: (optional) reaction sanitization operations to be carried out these should be constructed by or’ing together the operations in rdkit.Chem.rdChemReactions.SanitizeFlags

optional adjustment parameters for changing the meaning of the substructure matching done in the templates. The default is rdkit.Chem.rdChemReactions.DefaultRxnAdjustParams which aromatizes kekule structures if possible.

catchErrors: (optional) if provided, instead of raising an exception when sanitization fails (the default behavior), the first operation that failed (as defined in rdkit.Chem.rdChemReactions.SanitizeFlags) is returned. Zero is returned on success.

The operations carried out by default are:

fixRGroups(): sets R group labels on mapped dummy atoms when possible

fixAtomMaps(): attempts to set atom maps on unmapped R groups

adjustTemplate(): calls adjustQueryProperties() on all reactant templates

fixHs(): merges explicit Hs in the reactant templates that don’t map to heavy atoms

C++ signature :: RDKit::RxnOps::SanitizeRxnFlags SanitizeRxn(RDKit::ChemicalReaction {lvalue} [,unsigned long=4294967295 [,RDKit::MolOps::AdjustQueryParameters=<rdkit.Chem.rdmolops.AdjustQueryParameters object at 0x746192812d40> [,bool=False]]])

rdkit.Chem.rdChemReactions.SanitizeRxnAsMols((ChemicalReaction)rxn[, (int)sanitizeOps=268435455]) → None :¶

Does the usual molecular sanitization on each reactant, agent, and product of the reaction

C++ signature :: void SanitizeRxnAsMols(RDKit::ChemicalReaction {lvalue} [,unsigned int=268435455])

rdkit.Chem.rdChemReactions.UpdateProductsStereochemistry((ChemicalReaction)reaction) → None :¶

Caution: This is an expert-user function which will change a property (molInversionFlag) of your products. This function is called by default using the RXN or SMARTS parser for reactions and should really only be called if reactions have been constructed some other way. The function updates the stereochemistry of the product by considering 4 different cases: inversion, retention, removal, and introduction

C++ signature :: void UpdateProductsStereochemistry(RDKit::ChemicalReaction*)

class rdkit.Chem.rdChemReactions.VectMolVect((object)arg1)¶

Bases: instance

C++ signature :: void __init__(_object*)

append((VectMolVect)arg1, (AtomPairsParameters)arg2) → None :¶

C++ signature :: void append(std::vector<std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > >, std::allocator<std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > > > > {lvalue},boost::python::api::object)

extend((VectMolVect)arg1, (AtomPairsParameters)arg2) → None :¶

C++ signature :: void extend(std::vector<std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > >, std::allocator<std::vector<boost::shared_ptr<RDKit::ROMol>, std::allocator<boost::shared_ptr<RDKit::ROMol> > > > > {lvalue},boost::python::api::object)

class rdkit.Chem.rdChemReactions.VectSizeT((object)arg1)¶

Bases: instance

C++ signature :: void __init__(_object*)

append((VectSizeT)arg1, (AtomPairsParameters)arg2) → None :¶

C++ signature :: void append(std::vector<unsigned long, std::allocator<unsigned long> > {lvalue},boost::python::api::object)

extend((VectSizeT)arg1, (AtomPairsParameters)arg2) → None :¶

C++ signature :: void extend(std::vector<unsigned long, std::allocator<unsigned long> > {lvalue},boost::python::api::object)

class rdkit.Chem.rdChemReactions.VectorOfStringVectors((object)arg1)¶

Bases: instance

C++ signature :: void __init__(_object*)

append((VectorOfStringVectors)arg1, (AtomPairsParameters)arg2) → None :¶

C++ signature :: void append(std::vector<std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > >, std::allocator<std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > > > {lvalue},boost::python::api::object)

extend((VectorOfStringVectors)arg1, (AtomPairsParameters)arg2) → None :¶

C++ signature :: void extend(std::vector<std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > >, std::allocator<std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > > > {lvalue},boost::python::api::object)

rdkit.Chem.rdChemReactions module¶

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