Package rdkit :: Package Chem :: Package EState :: Module EState

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# Source Code for Module rdkit.Chem.EState.EState

     1  # $Id$
     2  #
     3  # Copyright (C) 2002-2006 greg Landrum and Rational Discovery LLC
     4  #
     5  #   @@ All Rights Reserved @@
     6  #  This file is part of the RDKit.
     7  #  The contents are covered by the terms of the BSD license
     8  #  which is included in the file license.txt, found at the root
     9  #  of the RDKit source tree.
    10  #
    11  """ Basic EState definitions
    12
    13  """
    14  from __future__ import print_function
    15  import numpy
    16  from rdkit import Chem
    17
    18 -def GetPrincipleQuantumNumber(atNum):
    19    if atNum<=2: return 1
    20    elif atNum <= 10: return 2
    21    elif atNum <= 18: return 3
    22    elif atNum <= 36: return 4
    23    elif atNum <= 54: return 5
    24    elif atNum <= 86: return 6
    25    else: return 7
    26
    27
    28 -def EStateIndices(mol,force=1):
    29    """ returns a tuple of EState indices for the molecule
    30
    31      Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)
    32
    33    """
    34    if not force and hasattr(mol,'_eStateIndices'):
    35      return mol._eStateIndices
    36
    37    tbl = Chem.GetPeriodicTable()
    38    nAtoms = mol.GetNumAtoms()
    39    Is = numpy.zeros(nAtoms,numpy.float)
    40    for i in range(nAtoms):
    41      at = mol.GetAtomWithIdx(i)
    42      atNum = at.GetAtomicNum()
    43      d = at.GetDegree()
    44      if d>0:
    45        h = at.GetTotalNumHs()
    46        dv = tbl.GetNOuterElecs(atNum)-h
    47        N = GetPrincipleQuantumNumber(atNum)
    48        Is[i] = (4./(N*N) * dv + 1)/d
    49    dists = Chem.GetDistanceMatrix(mol,useBO=0,useAtomWts=0)
    50    dists += 1
    51    accum = numpy.zeros(nAtoms,numpy.float)
    52    for i in range(nAtoms):
    53      for j in range(i+1,nAtoms):
    54        p = dists[i,j]
    55        if p < 1e6:
    56          tmp = (Is[i]-Is[j])/(p*p)
    57          accum[i] += tmp
    58          accum[j] -= tmp
    59
    60    res = accum+Is
    61    mol._eStateIndices=res
    62    return res
    63  EStateIndices.version='1.0.0'
    64
    65 -def MaxEStateIndex(mol,force=1):
    66    return max(EStateIndices(mol,force));
    67  MaxEStateIndex.version="1.0.0"
    68
    69 -def MinEStateIndex(mol,force=1):
    70    return min(EStateIndices(mol,force));
    71  MinEStateIndex.version="1.0.0"
    72
    73 -def MaxAbsEStateIndex(mol,force=1):
    74    return max([abs(x) for x in EStateIndices(mol,force)]);
    75  MaxAbsEStateIndex.version="1.0.0"
    76
    77 -def MinAbsEStateIndex(mol,force=1):
    78    return min([abs(x) for x in EStateIndices(mol,force)]);
    79  MinAbsEStateIndex.version="1.0.0"
    80
    81  if __name__ =='__main__':
    82    smis = ['CCCC','CCCCC','CCCCCC','CC(N)C(=O)O','CC(N)C(=O)[O-].[Na+]']
    83    for smi in smis:
    84      m = Chem.MolFromSmiles(smi)
    85      print(smi)
    86      inds = EStateIndices(m)
    87      print('\t',inds)
    88