Package Chem :: Module Lipinski

Module Lipinski

Calculation of Lipinski parameters for molecules

Functions

_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

RingCount(mol)
Number of rings a molecule has.

source code

HeavyAtomCount(mol)
Number of heavy atoms a molecule.

source code

Variables

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

Value:

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

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]')

Value:

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