rdkit.Chem.FilterCatalog module¶
- class rdkit.Chem.FilterCatalog.FilterMatcher((object)self, (object)callback)¶
Bases:
PythonFilterMatcher
FilterMatcher - This class allows creation of Python based filters. Subclass this class to create a Filter useable in a FilterCatalogEntry
Simple Example:
from rdkit.Chem import rdMolDescriptors class MWFilter(FilterMatcher):
- def __init__(self, minMw, maxMw):
FilterMatcher.__init__(self, “MW violation”) self.minMw = minMw self.maxMw = maxMw
- def IsValid(self):
return True
- def HasMatch(self, mol):
mw = rdMolDescriptors.CalcExactMolWt(mol) return not self.minMw <= mw <= self.maxMw
- C++ signature :
void __init__(_object*,_object*)
- GetMatches(mol, matchVect)¶
Return True if the filter matches the molecule (By default, this calls HasMatch and does not modify matchVect)
matchVect is a vector of FilterMatch’s which hold the matching filter and the matched query_atom, mol_atom pairs if applicable. To append to this vector: v = MatchTypeVect() v.append(IntPair( query_atom_idx, mol_atom_idx ) ) match = FilterMatch(self, v) matchVect.append( match )
- GetName((FilterMatcherBase)self) str : ¶
- C++ signature :
std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > GetName(RDKit::FilterMatcherBase {lvalue})
- HasMatch(mol)¶
Return True if the filter matches the molecule
- IsValid(mol)¶
Must override this function