parameters: (mol, atomId=-1, fpType='bv', nBits=2048, minPath=1, maxPath=5, nBitsPerHash=2,
                        **kwargs)
return_statement: return molFp
docstring: Calculates the RDKit fingerprint with the paths of atomId removed.
  
      Parameters:
        mol -- the molecule of interest
        atomId -- the atom to remove the paths for (if -1, no path is removed)
        fpType -- the type of RDKit fingerprint: 'bv'
        nBits -- the size of the bit vector
        minPath -- minimum path length
        maxPath -- maximum path length
        nBitsPerHash -- number of to set per path
docstring_summary: Calculates the RDKit fingerprint with the paths of atomId removed.
docstring_tokens: Calculates the RDKit fingerprint with the paths of atomId removed .
function: def GetRDKFingerprint(mol, atomId=-1, fpType='bv', nBits=2048, minPath=1, maxPath=5, nBitsPerHash=2,
                        **kwargs):
    """
      Calculates the RDKit fingerprint with the paths of atomId removed.
  
      Parameters:
        mol -- the molecule of interest
        atomId -- the atom to remove the paths for (if -1, no path is removed)
        fpType -- the type of RDKit fingerprint: 'bv'
        nBits -- the size of the bit vector
        minPath -- minimum path length
        maxPath -- maximum path length
        nBitsPerHash -- number of to set per path
      """
    if fpType not in ['bv', '']:
      raise ValueError("Unknown RDKit fingerprint type")
  
    fpType = 'bv'
    if not hasattr(mol, '_fpInfo'):
      info = []  # list with bits for each atom
      # get the fingerprint
      molFp = Chem.RDKFingerprint(mol, fpSize=nBits, minPath=minPath, maxPath=maxPath,
                                  nBitsPerHash=nBitsPerHash, atomBits=info, **kwargs)
      mol._fpInfo = (molFp, info)
  
    if atomId < 0:
      return mol._fpInfo[0]
  
    # remove the bits of atomId
    if atomId >= mol.GetNumAtoms():
      raise ValueError("atom index greater than number of atoms")
    if len(mol._fpInfo) != 2:
      raise ValueError("_fpInfo not set")
  
    molFp = copy.deepcopy(mol._fpInfo[0])
    molFp.UnSetBitsFromList(mol._fpInfo[1][atomId])
    return molFp
function_tokens: def GetRDKFingerprint ( mol , atomId = - 1 , fpType = 'bv' , nBits = 2048 , minPath = 1 , maxPath = 5 , nBitsPerHash = 2 , * * kwargs ) : if fpType not in [ 'bv' , '' ] : raise ValueError ( "Unknown RDKit fingerprint type" ) fpType = 'bv' if not hasattr ( mol , '_fpInfo' ) : info = [ ] # list with bits for each atom # get the fingerprint molFp = Chem . RDKFingerprint ( mol , fpSize = nBits , minPath = minPath , maxPath = maxPath , nBitsPerHash = nBitsPerHash , atomBits = info , * * kwargs ) mol . _fpInfo = ( molFp , info ) if atomId < 0 : return mol . _fpInfo [ 0 ] # remove the bits of atomId if atomId >= mol . GetNumAtoms ( ) : raise ValueError ( "atom index greater than number of atoms" ) if len ( mol . _fpInfo ) != 2 : raise ValueError ( "_fpInfo not set" ) molFp = copy . deepcopy ( mol . _fpInfo [ 0 ] ) molFp . UnSetBitsFromList ( mol . _fpInfo [ 1 ] [ atomId ] ) return molFp