Chem.Lipinski

Package Chem :: Module Lipinski |
[hide private]
[frames] | no frames]

# Module Lipinski

source code

    Calculation of Lipinski parameters for molecules

Functions | [hide private]
_NumMatches(mol, smarts) | source code
NumHDonors(x, y=Chem.MolFromSmarts('[$([N;!H0;v3]),$([N;!H0;+1;v4]),$([O,S;H1;`...`) Number of Hydrogen Bond Donors | source code
_HDonors(x, y=Chem.MolFromSmarts('[$([N;!H0;v3]),$([N;!H0;+1;v4]),$([O,S;H1;`...`) uniquify | source code
NumHAcceptors(x, y=Chem.MolFromSmarts('[$([O,S;H1;v2]-[!$(*=[O,N,P,S])]),$([O,S;H`...`) Number of Hydrogen Bond Acceptors | source code
_HAcceptors(x, y=Chem.MolFromSmarts('[$([O,S;H1;v2]-[!$(*=[O,N,P,S])]),$([O,S;H`...`) uniquify | source code
NumHeteroatoms(x, y=Chem.MolFromSmarts('[!#6;!#1]')) Number of Heteroatoms | source code
_Heteroatoms(x, y=Chem.MolFromSmarts('[!#6;!#1]')) uniquify | source code
NumRotatableBonds(x, y=Chem.MolFromSmarts('[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]')) Number of Rotatable Bonds | source code
_RotatableBonds(x, y=Chem.MolFromSmarts('[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]')) uniquify | source code
NOCount(x, y=Chem.MolFromSmarts('[#7,#8]')) Number of Nitrogens and Oxygens | source code
NHOHCount(x, y=Chem.MolFromSmarts('[#8H1,#7H1,#7H2,#7H3]')) Number of NHs or OHs | 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]')`

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;-]),$([N&v3;H1,H2]-[!$(*=[O,N,P,S])]),$([N;v3;H0]),$([n,o,s;+0])
      ,F]')

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