rdkit.Chem.rdfiltercatalog module

class rdkit.Chem.rdfiltercatalog.ExclusionList((object)self)

Bases: FilterMatcherBase

C++ signature :

void __init__(_object*)

AddPattern((ExclusionList)self, (FilterMatcherBase)base) → None :

Add a FilterMatcherBase that should not appear in a molecule

C++ signature :

void AddPattern(RDKit::ExclusionList {lvalue},RDKit::FilterMatcherBase)

SetExclusionPatterns((ExclusionList)self, (AtomPairsParameters)list) → None :

Set a list of FilterMatcherBases that should not appear in a molecule

C++ signature :

void SetExclusionPatterns(RDKit::ExclusionList {lvalue},boost::python::api::object)

class rdkit.Chem.rdfiltercatalog.FilterCatalog((object)self)

Bases: instance

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, (FilterCatalogParams)params) -> None :

C++ signature :

void __init__(_object*,RDKit::FilterCatalogParams)

__init__( (object)self, (FilterCatalogs)catalogs) -> None :

C++ signature :

void __init__(_object*,RDKit::FilterCatalogParams::FilterCatalogs)

AddEntry((FilterCatalog)entry[, (FilterCatalogEntry)updateFPLength=False]) → None :

Add a FilterCatalogEntry to the catalog

C++ signature :

void AddEntry(RDKit::FilterCatalog {lvalue} [,RDKit::FilterCatalogEntry*=False])

GetEntry((FilterCatalog)self, (int)idx) → FilterCatalogEntry :

Return the FilterCatalogEntry at the specified index

C++ signature :

boost::shared_ptr<RDKit::FilterCatalogEntry const> GetEntry(RDKit::FilterCatalog {lvalue},unsigned int)

GetEntryWithIdx((FilterCatalog)self, (int)idx) → FilterCatalogEntry :

Return the FilterCatalogEntry at the specified index

C++ signature :

boost::shared_ptr<RDKit::FilterCatalogEntry const> GetEntryWithIdx(RDKit::FilterCatalog {lvalue},unsigned int)

GetFilterMatches((FilterCatalog)self, (Mol)mol) → VectFilterMatch :

Return every matching filter from all catalog entries that match mol

C++ signature :

std::vector<RDKit::FilterMatch, std::allocator<RDKit::FilterMatch> > GetFilterMatches(RDKit::FilterCatalog {lvalue},RDKit::ROMol)

GetFirstMatch((FilterCatalog)self, (Mol)mol) → FilterCatalogEntry :

Return the first catalog entry that matches mol

C++ signature :

boost::shared_ptr<RDKit::FilterCatalogEntry const> GetFirstMatch(RDKit::FilterCatalog {lvalue},RDKit::ROMol)

GetMatches((FilterCatalog)self, (Mol)mol) → FilterCatalogEntryList :

Return all catalog entries that match mol

C++ signature :

std::vector<boost::shared_ptr<RDKit::FilterCatalogEntry const>, std::allocator<boost::shared_ptr<RDKit::FilterCatalogEntry const> > > GetMatches(RDKit::FilterCatalog {lvalue},RDKit::ROMol)

GetNumEntries((FilterCatalog)self) → int :

Returns the number of entries in the catalog

C++ signature :

unsigned int GetNumEntries(RDKit::FilterCatalog {lvalue})

HasMatch((FilterCatalog)self, (Mol)mol) → bool :

Returns True if the catalog has an entry that matches mol

C++ signature :

bool HasMatch(RDKit::FilterCatalog {lvalue},RDKit::ROMol)

RemoveEntry((FilterCatalog)self, (AtomPairsParameters)obj) → bool :

Remove the given entry from the catalog

C++ signature :

bool RemoveEntry(RDKit::FilterCatalog {lvalue},boost::python::api::object)

Serialize((FilterCatalog)self) → object :

C++ signature :

boost::python::api::object Serialize(RDKit::FilterCatalog)

rdkit.Chem.rdfiltercatalog.FilterCatalogCanSerialize() → bool :

Returns True if the FilterCatalog is serializable (requires boost serialization

C++ signature :

bool FilterCatalogCanSerialize()

class rdkit.Chem.rdfiltercatalog.FilterCatalogEntry

Bases: instance

A filter catalog entry is an entry in a filter catalog. Each filter is named and is used to flag a molecule usually for some undesirable property.

For example, a PAINS (Pan Assay INterference) catalog entry be appear as follows:

>>> from rdkit.Chem.FilterCatalog import *
>>> params = FilterCatalogParams()
>>> params.AddCatalog(FilterCatalogParams.FilterCatalogs.PAINS_A)
True
>>> catalog = FilterCatalog(params)
>>> mol = Chem.MolFromSmiles('O=C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)N/N=C/c1c(O)ccc2c1cccc2')
>>> entry = catalog.GetFirstMatch(mol)
>>> print (entry.GetProp('Scope'))
PAINS filters (family A)
>>> print (entry.GetDescription())
hzone_phenol_A(479)

__init__( (object)self) -> None :

C++ signature :

void __init__(_object*)

__init__( (object)self, (str)name, (FilterMatcherBase)matcher) -> None :

C++ signature :

void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,RDKit::FilterMatcherBase {lvalue})

ClearProp((FilterCatalogEntry)self, (str)key) → None :

C++ signature :

void ClearProp(RDKit::FilterCatalogEntry {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

GetDescription((FilterCatalogEntry)self) → str :

Get the description of the catalog entry

C++ signature :

std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetDescription(RDKit::FilterCatalogEntry {lvalue})

GetFilterMatches((FilterCatalogEntry)self, (Mol)mol) → VectFilterMatch :

Retrieve the list of filters that match the molecule

C++ signature :

std::vector<RDKit::FilterMatch, std::allocator<RDKit::FilterMatch> > GetFilterMatches(RDKit::FilterCatalogEntry {lvalue},RDKit::ROMol)

GetProp((FilterCatalogEntry)self, (str)key) → str :

C++ signature :

std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetProp(RDKit::FilterCatalogEntry {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

GetPropList((FilterCatalogEntry)self) → _vectNSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEE :

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> > > > GetPropList(RDKit::FilterCatalogEntry {lvalue})

HasFilterMatch((FilterCatalogEntry)self, (Mol)mol) → bool :

Returns True if the catalog entry contains filters that match the molecule

C++ signature :

bool HasFilterMatch(RDKit::FilterCatalogEntry {lvalue},RDKit::ROMol)

IsValid((FilterCatalogEntry)self) → bool :

C++ signature :

bool IsValid(RDKit::FilterCatalogEntry {lvalue})

Serialize((FilterCatalogEntry)self) → object :

C++ signature :

boost::python::api::object Serialize(RDKit::FilterCatalogEntry)

SetDescription((FilterCatalogEntry)self, (str)description) → None :

Set the description of the catalog entry

C++ signature :

void SetDescription(RDKit::FilterCatalogEntry {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

SetProp((FilterCatalogEntry)self, (str)key, (str)val) → None :

C++ signature :

void SetProp(RDKit::FilterCatalogEntry {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

class rdkit.Chem.rdfiltercatalog.FilterCatalogEntryList((object)arg1)

Bases: instance

C++ signature :

void __init__(_object*)

append((FilterCatalogEntryList)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

void append(std::vector<boost::shared_ptr<RDKit::FilterCatalogEntry const>, std::allocator<boost::shared_ptr<RDKit::FilterCatalogEntry const> > > {lvalue},boost::python::api::object)

extend((FilterCatalogEntryList)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

void extend(std::vector<boost::shared_ptr<RDKit::FilterCatalogEntry const>, std::allocator<boost::shared_ptr<RDKit::FilterCatalogEntry const> > > {lvalue},boost::python::api::object)

class rdkit.Chem.rdfiltercatalog.FilterCatalogListOfEntryList((object)arg1)

Bases: instance

C++ signature :

void __init__(_object*)

append((FilterCatalogListOfEntryList)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

void append(std::vector<std::vector<boost::shared_ptr<RDKit::FilterCatalogEntry const>, std::allocator<boost::shared_ptr<RDKit::FilterCatalogEntry const> > >, std::allocator<std::vector<boost::shared_ptr<RDKit::FilterCatalogEntry const>, std::allocator<boost::shared_ptr<RDKit::FilterCatalogEntry const> > > > > {lvalue},boost::python::api::object)

extend((FilterCatalogListOfEntryList)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

void extend(std::vector<std::vector<boost::shared_ptr<RDKit::FilterCatalogEntry const>, std::allocator<boost::shared_ptr<RDKit::FilterCatalogEntry const> > >, std::allocator<std::vector<boost::shared_ptr<RDKit::FilterCatalogEntry const>, std::allocator<boost::shared_ptr<RDKit::FilterCatalogEntry const> > > > > {lvalue},boost::python::api::object)

class rdkit.Chem.rdfiltercatalog.FilterCatalogParams((object)self)

Bases: instance

C++ signature :

void __init__(_object*)

__init__( (object)self, (FilterCatalogs)catalogs) -> None :

Construct from a FilterCatalogs identifier (i.e. FilterCatalogParams.PAINS)

C++ signature :

void __init__(_object*,RDKit::FilterCatalogParams::FilterCatalogs)

AddCatalog((FilterCatalogParams)self, (FilterCatalogs)catalogs) → bool :

C++ signature :

bool AddCatalog(RDKit::FilterCatalogParams {lvalue},RDKit::FilterCatalogParams::FilterCatalogs)

class FilterCatalogs

Bases: enum

ALL = rdkit.Chem.rdfiltercatalog.FilterCatalogs.ALL

BRENK = rdkit.Chem.rdfiltercatalog.FilterCatalogs.BRENK

CHEMBL = rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL

CHEMBL_BMS = rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_BMS

CHEMBL_Dundee = rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_Dundee

CHEMBL_Glaxo = rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_Glaxo

CHEMBL_Inpharmatica = rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_Inpharmatica

CHEMBL_LINT = rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_LINT

CHEMBL_MLSMR = rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_MLSMR

CHEMBL_SureChEMBL = rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_SureChEMBL

NIH = rdkit.Chem.rdfiltercatalog.FilterCatalogs.NIH

PAINS = rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS

PAINS_A = rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS_A

PAINS_B = rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS_B

PAINS_C = rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS_C

ZINC = rdkit.Chem.rdfiltercatalog.FilterCatalogs.ZINC

names = {'ALL': rdkit.Chem.rdfiltercatalog.FilterCatalogs.ALL, 'BRENK': rdkit.Chem.rdfiltercatalog.FilterCatalogs.BRENK, 'CHEMBL': rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL, 'CHEMBL_BMS': rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_BMS, 'CHEMBL_Dundee': rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_Dundee, 'CHEMBL_Glaxo': rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_Glaxo, 'CHEMBL_Inpharmatica': rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_Inpharmatica, 'CHEMBL_LINT': rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_LINT, 'CHEMBL_MLSMR': rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_MLSMR, 'CHEMBL_SureChEMBL': rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_SureChEMBL, 'NIH': rdkit.Chem.rdfiltercatalog.FilterCatalogs.NIH, 'PAINS': rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS, 'PAINS_A': rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS_A, 'PAINS_B': rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS_B, 'PAINS_C': rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS_C, 'ZINC': rdkit.Chem.rdfiltercatalog.FilterCatalogs.ZINC}

values = {2: rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS_A, 4: rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS_B, 8: rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS_C, 14: rdkit.Chem.rdfiltercatalog.FilterCatalogs.PAINS, 16: rdkit.Chem.rdfiltercatalog.FilterCatalogs.BRENK, 32: rdkit.Chem.rdfiltercatalog.FilterCatalogs.NIH, 64: rdkit.Chem.rdfiltercatalog.FilterCatalogs.ZINC, 128: rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_Glaxo, 256: rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_Dundee, 512: rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_BMS, 1024: rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_SureChEMBL, 2048: rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_MLSMR, 4096: rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_Inpharmatica, 8192: rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL_LINT, 16256: rdkit.Chem.rdfiltercatalog.FilterCatalogs.CHEMBL, 16382: rdkit.Chem.rdfiltercatalog.FilterCatalogs.ALL}

class rdkit.Chem.rdfiltercatalog.FilterHierarchyMatcher((object)self)

Bases: FilterMatcherBase

Hierarchical Filter

basic constructors:

FilterHierarchyMatcher( matcher ) where can be any FilterMatcherBase (SmartsMatcher, etc)

FilterHierarchyMatcher’s have children and can form matching

trees. then GetFilterMatches is called, the most specific ( i.e. lowest node in a branch) is returned.

n.b. A FilterHierarchicalMatcher of functional groups is returned

by calling GetFunctionalGroupHierarchy()

>>> from rdkit.Chem import MolFromSmiles
>>> from rdkit.Chem.FilterCatalog import *
>>> functionalGroups = GetFunctionalGroupHierarchy()
>>> [match.filterMatch.GetName() 
...     for match in functionalGroups.GetFilterMatches(
...         MolFromSmiles('c1ccccc1Cl'))]
['Halogen.Aromatic', 'Halogen.NotFluorine.Aromatic']

C++ signature :

void __init__(_object*)

__init__( (object)self, (FilterMatcherBase)matcher) -> None :

Construct from a filtermatcher

C++ signature :

void __init__(_object*,RDKit::FilterMatcherBase)

AddChild((FilterHierarchyMatcher)self, (FilterHierarchyMatcher)hierarchy) → FilterHierarchyMatcher :

Add a child node to this hierarchy.

C++ signature :

boost::shared_ptr<RDKit::FilterHierarchyMatcher> AddChild(RDKit::FilterHierarchyMatcher {lvalue},RDKit::FilterHierarchyMatcher)

SetPattern((FilterHierarchyMatcher)self, (FilterMatcherBase)matcher) → None :

Set the filtermatcher pattern for this node. An empty node is considered a root node and passes along the matches to the children.

C++ signature :

void SetPattern(RDKit::FilterHierarchyMatcher {lvalue},RDKit::FilterMatcherBase)

class rdkit.Chem.rdfiltercatalog.FilterMatch((object)self, (FilterMatcherBase)filter, (MatchTypeVect)atomPairs)

Bases: instance

Object that holds the result of running FilterMatcherBase::GetMatches

• filterMatch holds the FilterMatchBase that triggered the match

• atomParis holds the [ (query_atom_idx, target_atom_idx) ] pairs for the matches.

Note that some matches may not have atom pairs (especially matches that use FilterMatchOps.Not

C++ signature :

void __init__(_object*,boost::shared_ptr<RDKit::FilterMatcherBase>,std::vector<std::pair<int, int>, std::allocator<std::pair<int, int> > >)

property atomPairs

property filterMatch

class rdkit.Chem.rdfiltercatalog.FilterMatcherBase

Bases: instance

Base class for matching molecules to filters.

A FilterMatcherBase supplies the following API - IsValid() returns True if the matcher is valid for use, False otherwise - HasMatch(mol) returns True if the molecule matches the filter - GetMatches(mol) -> [FilterMatch, FilterMatch] returns all the FilterMatch data

that matches the molecule

print( FilterMatcherBase ) will print user-friendly information about the filter Note that a FilterMatcherBase can be combined from may FilterMatcherBases This is why GetMatches can return multiple FilterMatcherBases. >>> from rdkit.Chem.FilterCatalog import * >>> carbon_matcher = SmartsMatcher(‘Carbon’, ‘[#6]’, 0, 1) >>> oxygen_matcher = SmartsMatcher(‘Oxygen’, ‘[#8]’, 0, 1) >>> co_matcher = FilterMatchOps.Or(carbon_matcher, oxygen_matcher) >>> mol = Chem.MolFromSmiles(‘C’) >>> matches = co_matcher.GetMatches(mol) >>> len(matches) 1 >>> print(matches[0].filterMatch) Carbon

Raises an exception This class cannot be instantiated from Python

GetMatches((FilterMatcherBase)self, (Mol)mol) → VectFilterMatch :

Returns the list of matching subfilters mol matches any filter

C++ signature :

std::vector<RDKit::FilterMatch, std::allocator<RDKit::FilterMatch> > GetMatches(RDKit::FilterMatcherBase {lvalue},RDKit::ROMol)

GetName((FilterMatcherBase)self) → str :

C++ signature :

std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetName(RDKit::FilterMatcherBase {lvalue})

HasMatch((FilterMatcherBase)self, (Mol)mol) → bool :

Returns True if mol matches the filter

C++ signature :

bool HasMatch(RDKit::FilterMatcherBase {lvalue},RDKit::ROMol)

IsValid((FilterMatcherBase)self) → bool :

Return True if the filter matcher is valid, False otherwise

C++ signature :

bool IsValid(RDKit::FilterMatcherBase {lvalue})

rdkit.Chem.rdfiltercatalog.GetFlattenedFunctionalGroupHierarchy([(bool)normalized=False]) → dict :

Returns the flattened functional group hierarchy as a dictionary of name:ROMOL_SPTR substructure items

C++ signature :

boost::python::dict GetFlattenedFunctionalGroupHierarchy([ bool=False])

rdkit.Chem.rdfiltercatalog.GetFunctionalGroupHierarchy() → FilterCatalog :

Returns the functional group hierarchy filter catalog

C++ signature :

RDKit::FilterCatalog GetFunctionalGroupHierarchy()

class rdkit.Chem.rdfiltercatalog.IntPair((object)arg1)

Bases: instance

C++ signature :

void __init__(_object*)

__init__( (object)self, (int)query, (int)target) -> None :

C++ signature :

void __init__(_object*,int,int)

property query

property target

class rdkit.Chem.rdfiltercatalog.MatchTypeVect((object)arg1)

Bases: instance

C++ signature :

void __init__(_object*)

append((MatchTypeVect)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

void append(std::vector<std::pair<int, int>, std::allocator<std::pair<int, int> > > {lvalue},boost::python::api::object)

extend((MatchTypeVect)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

void extend(std::vector<std::pair<int, int>, std::allocator<std::pair<int, int> > > {lvalue},boost::python::api::object)

class rdkit.Chem.rdfiltercatalog.MolList((object)arg1)

Bases: instance

C++ signature :

void __init__(_object*)

append((MolList)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

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

extend((MolList)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

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

class rdkit.Chem.rdfiltercatalog.PythonFilterMatcher((object)arg1, (object)self)

Bases: FilterMatcherBase

C++ signature :

void __init__(_object*,_object*)

rdkit.Chem.rdfiltercatalog.RunFilterCatalog((FilterCatalog)filterCatalog, (_vectNSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEE)smiles[, (int)numThreads=1]) → FilterCatalogListOfEntryList :

Run the filter catalog on the input list of smiles strings. Use numThreads=0 to use all available processors. Returns a vector of vectors. For each input smiles, a vector of FilterCatalogEntry objects are returned for each matched filter. If a molecule matches no filter, the vector will be empty. If a smiles string can’t be parsed, a ‘Bad smiles’ entry is returned.

C++ signature :

std::vector<std::vector<boost::shared_ptr<RDKit::FilterCatalogEntry const>, std::allocator<boost::shared_ptr<RDKit::FilterCatalogEntry const> > >, std::allocator<std::vector<boost::shared_ptr<RDKit::FilterCatalogEntry const>, std::allocator<boost::shared_ptr<RDKit::FilterCatalogEntry const> > > > > RunFilterCatalog(RDKit::FilterCatalog,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> > > > [,int=1])

class rdkit.Chem.rdfiltercatalog.SmartsMatcher((object)self, (str)name)

Bases: FilterMatcherBase

Smarts Matcher Filter

basic constructors:

SmartsMatcher( name, smarts_pattern, minCount=1, maxCount=UINT_MAX ) SmartsMatcher( name, molecule, minCount=1, maxCount=UINT_MAX )

note: If the supplied smarts pattern is not valid, the IsValid() function will

return False

>>> from rdkit.Chem.FilterCatalog import *
>>> minCount, maxCount = 1,2
>>> carbon_matcher = SmartsMatcher('Carbon', '[#6]', minCount, maxCount)
>>> print (carbon_matcher.HasMatch(Chem.MolFromSmiles('CC')))
True
>>> print (carbon_matcher.HasMatch(Chem.MolFromSmiles('CCC')))
False
>>> carbon_matcher.SetMinCount(2)
>>> print (carbon_matcher.HasMatch(Chem.MolFromSmiles('C')))
False
>>> carbon_matcher.SetMaxCount(3)
>>> print (carbon_matcher.HasMatch(Chem.MolFromSmiles('CCC')))
True

C++ signature :

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

__init__( (object)self, (Mol)rhs) -> None :

Construct from a molecule

C++ signature :

void __init__(_object*,RDKit::ROMol)

__init__( (object)self, (str)name, (Mol)mol [, (int)minCount=1 [, (int)maxCount=4294967295]]) -> None :

Construct from a name, molecule, minimum and maximum count

C++ signature :

void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,RDKit::ROMol [,unsigned int=1 [,unsigned int=4294967295]])

__init__( (object)self, (str)name, (str)smarts [, (int)minCount=1 [, (int)maxCount=4294967295]]) -> None :

Construct from a name,smarts pattern, minimum and maximum count

C++ signature :

void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,unsigned int=1 [,unsigned int=4294967295]])

GetMaxCount((SmartsMatcher)self) → int :

Get the maximum times pattern can appear for the filter to match

C++ signature :

unsigned int GetMaxCount(RDKit::SmartsMatcher {lvalue})

GetMinCount((SmartsMatcher)self) → int :

Get the minimum times pattern must appear for the filter to match

C++ signature :

unsigned int GetMinCount(RDKit::SmartsMatcher {lvalue})

GetPattern((SmartsMatcher)self) → Mol :

C++ signature :

boost::shared_ptr<RDKit::ROMol> GetPattern(RDKit::SmartsMatcher {lvalue})

IsValid((SmartsMatcher)self) → bool :

Returns True if the SmartsMatcher is valid

C++ signature :

bool IsValid(RDKit::SmartsMatcher {lvalue})

SetMaxCount((SmartsMatcher)self, (int)count) → None :

Set the maximum times pattern can appear for the filter to match

C++ signature :

void SetMaxCount(RDKit::SmartsMatcher {lvalue},unsigned int)

SetMinCount((SmartsMatcher)self, (int)count) → None :

Set the minimum times pattern must appear to match

C++ signature :

void SetMinCount(RDKit::SmartsMatcher {lvalue},unsigned int)

SetPattern((SmartsMatcher)self, (Mol)pat) → None :

Set the pattern molecule for the SmartsMatcher

C++ signature :

void SetPattern(RDKit::SmartsMatcher {lvalue},RDKit::ROMol)

SetPattern( (SmartsMatcher)self, (str)pat) -> None :

Set the smarts pattern for the Smarts Matcher (warning: MinimumCount is not reset)

C++ signature :

void SetPattern(RDKit::SmartsMatcher {lvalue},std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

class rdkit.Chem.rdfiltercatalog.VectFilterMatch((object)arg1)

Bases: instance

C++ signature :

void __init__(_object*)

append((VectFilterMatch)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

void append(std::vector<RDKit::FilterMatch, std::allocator<RDKit::FilterMatch> > {lvalue},boost::python::api::object)

extend((VectFilterMatch)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

void extend(std::vector<RDKit::FilterMatch, std::allocator<RDKit::FilterMatch> > {lvalue},boost::python::api::object)