Class FilterMatcher

source code

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        FilterMatcher

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

returns True if the filter matches

(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 )