Package rdkit :: Package Chem :: Module Lipinski
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Module Lipinski

source code

Calculation of Lipinski parameters for molecules

Functions [hide private]
 
_NumMatches(mol, smarts) source code
 
HeavyAtomCount(mol)
Number of heavy atoms a molecule.
source code
Variables [hide private]
  HDonorSmarts = Chem.MolFromSmarts('[$([N;!H0;v3]),$([N;!H0;+1;...
  HAcceptorSmarts = Chem.MolFromSmarts('[$([O,S;H1;v2]-[!$(*=[O,...
  HeteroatomSmarts = Chem.MolFromSmarts('[!#6;!#1]')
  RotatableBondSmarts = Chem.MolFromSmarts('[!$(*#*)&!D1]-&!@[!$...
  NHOHSmarts = Chem.MolFromSmarts('[#8H1,#7H1,#7H2,#7H3]')
  NOCountSmarts = Chem.MolFromSmarts('[#7,#8]')
  NumHDonors = lambda x:
  _HDonors
  NumHAcceptors = lambda x:
  _HAcceptors
  NumHeteroatoms = lambda x:
  _Heteroatoms
  NumRotatableBonds = lambda x:
  _RotatableBonds
  NOCount = lambda x:
  NHOHCount = lambda x:
  RingCount = lambda x:
  _bulkConvert = "CalcFractionCSP3", "CalcNumAromaticRings", "Ca...

Imports: Chem, rdMolDescriptors


Variables Details [hide private]

HDonorSmarts

Value:
Chem.MolFromSmarts('[$([N;!H0;v3]),$([N;!H0;+1;v4]),$([O,S;H1;+0]),$([\
n;H1;+0])]')

HAcceptorSmarts

Value:
Chem.MolFromSmarts('[$([O,S;H1;v2]-[!$(*=[O,N,P,S])]),\
$([O,S;H0;v2]),$([O,S;-]),\
$([N;v3;!$(N-*=!@[O,N,P,S])]),\
$([nH0,o,s;+0])\
]')

RotatableBondSmarts

Value:
Chem.MolFromSmarts('[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]')

_bulkConvert

Value:
"CalcFractionCSP3", "CalcNumAromaticRings", "CalcNumSaturatedRings", "\
CalcNumAromaticHeterocycles", "CalcNumAromaticCarbocycles", "CalcNumSa\
turatedHeterocycles", "CalcNumSaturatedCarbocycles", "CalcNumAliphatic\
Rings", "CalcNumAliphaticHeterocycles", "CalcNumAliphaticCarbocycles"