rdkit.Chem.Lipinski

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

# Module Lipinski

source code

    Calculation of Lipinski parameters for molecules

Functions | [hide private]
NumHDonors(x) Number of Hydrogen Bond Donors | source code
_HDonors(x, y=Chem.MolFromSmarts('[$([N;!H0;v3]),$([N;!H0;+1;v4]),$([O,S;H1;`...`) | source code
NumHAcceptors(x) Number of Hydrogen Bond Acceptors | source code
_HAcceptors(x, y=Chem.MolFromSmarts('[$([O,S;H1;v2]-[!$(*=[O,N,P,S])]),'+ '$([O`...`) | source code
NumHeteroatoms(x) Number of Heteroatoms | source code
_Heteroatoms(x, y=Chem.MolFromSmarts('[!#6;!#1]')) | source code
NumRotatableBonds(x) Number of Rotatable Bonds | source code
_RotatableBonds(x, y=Chem.MolFromSmarts('[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]')) | source code
NOCount(x) Number of Nitrogens and Oxygens | source code
NHOHCount(x) Number of NHs or OHs | source code
RingCount(x) | source code
HeavyAtomCount(mol) Number of heavy atoms a molecule. | source code
FractionCSP3(x, y=<Boost.Python.function object at 0x2e09390>) CalcFractionCSP3( (Mol)mol) -> float : returns the fraction of C atoms that are SP3 hybridized | source code
NumAliphaticCarbocycles(x, y=<Boost.Python.function object at 0x2e09240>) CalcNumAliphaticCarbocycles( (Mol)mol) -> int : returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule | source code
NumAliphaticHeterocycles(x, y=<Boost.Python.function object at 0x2e091d0>) CalcNumAliphaticHeterocycles( (Mol)mol) -> int : returns the number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule | source code
NumAliphaticRings(x, y=<Boost.Python.function object at 0x2e09160>) CalcNumAliphaticRings( (Mol)mol) -> int : returns the number of aliphatic (containing at least one non-aromatic bond) rings for a molecule | source code
NumAromaticCarbocycles(x, y=<Boost.Python.function object at 0x2e09010>) CalcNumAromaticCarbocycles( (Mol)mol) -> int : returns the number of aromatic carbocycles for a molecule | source code
NumAromaticHeterocycles(x, y=<Boost.Python.function object at 0x2e08fa0>) CalcNumAromaticHeterocycles( (Mol)mol) -> int : returns the number of aromatic heterocycles for a molecule | source code
NumAromaticRings(x, y=<Boost.Python.function object at 0x2e08430>) CalcNumAromaticRings( (Mol)mol) -> int : returns the number of aromatic rings for a molecule | source code
NumSaturatedCarbocycles(x, y=<Boost.Python.function object at 0x2e090f0>) CalcNumSaturatedCarbocycles( (Mol)mol) -> int : returns the number of saturated carbocycles for a molecule | source code
NumSaturatedHeterocycles(x, y=<Boost.Python.function object at 0x2e09080>) CalcNumSaturatedHeterocycles( (Mol)mol) -> int : returns the number of saturated heterocycles for a molecule | source code
NumSaturatedRings(x, y=<Boost.Python.function object at 0x2e08ec0>) CalcNumSaturatedRings( (Mol)mol) -> int : returns the number of saturated rings for a molecule | source code
_fn(x, y=<Boost.Python.function object at 0x2e09240>) CalcNumAliphaticCarbocycles( (Mol)mol) -> int : returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for 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]')`
| _bulkConvert = ``(``'``CalcFractionCSP3``'``,` `'``CalcNumAromaticRings``'``,` `'``C``...``
| __package__ = ``'``rdkit.Chem``'``
| nm = ``'``NumAliphaticCarbocycles``'``
| txt = ``'``CalcNumAliphaticCarbocycles``'``

Imports: Chem, rdMolDescriptors, _cfn

Function Details | [hide private]

### FractionCSP3(x, y=<Boost.Python.function object at 0x2e09390>) | source code
    CalcFractionCSP3( (Mol)mol) -> float :
        returns the fraction of C atoms that are SP3 hybridized

        C++ signature :
            double CalcFractionCSP3(RDKit::ROMol)

### NumAliphaticCarbocycles(x, y=<Boost.Python.function object at 0x2e09240>) | source code
    CalcNumAliphaticCarbocycles( (Mol)mol) -> int :
        returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule

        C++ signature :
            unsigned int CalcNumAliphaticCarbocycles(RDKit::ROMol)

### NumAliphaticHeterocycles(x, y=<Boost.Python.function object at 0x2e091d0>) | source code
    CalcNumAliphaticHeterocycles( (Mol)mol) -> int :
        returns the number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule

        C++ signature :
            unsigned int CalcNumAliphaticHeterocycles(RDKit::ROMol)

### NumAliphaticRings(x, y=<Boost.Python.function object at 0x2e09160>) | source code
    CalcNumAliphaticRings( (Mol)mol) -> int :
        returns the number of aliphatic (containing at least one non-aromatic bond) rings for a molecule

        C++ signature :
            unsigned int CalcNumAliphaticRings(RDKit::ROMol)

### NumAromaticCarbocycles(x, y=<Boost.Python.function object at 0x2e09010>) | source code
    CalcNumAromaticCarbocycles( (Mol)mol) -> int :
        returns the number of aromatic carbocycles for a molecule

        C++ signature :
            unsigned int CalcNumAromaticCarbocycles(RDKit::ROMol)

### NumAromaticHeterocycles(x, y=<Boost.Python.function object at 0x2e08fa0>) | source code
    CalcNumAromaticHeterocycles( (Mol)mol) -> int :
        returns the number of aromatic heterocycles for a molecule

        C++ signature :
            unsigned int CalcNumAromaticHeterocycles(RDKit::ROMol)

### NumAromaticRings(x, y=<Boost.Python.function object at 0x2e08430>) | source code
    CalcNumAromaticRings( (Mol)mol) -> int :
        returns the number of aromatic rings for a molecule

        C++ signature :
            unsigned int CalcNumAromaticRings(RDKit::ROMol)

### NumSaturatedCarbocycles(x, y=<Boost.Python.function object at 0x2e090f0>) | source code
    CalcNumSaturatedCarbocycles( (Mol)mol) -> int :
        returns the number of saturated carbocycles for a molecule

        C++ signature :
            unsigned int CalcNumSaturatedCarbocycles(RDKit::ROMol)

### NumSaturatedHeterocycles(x, y=<Boost.Python.function object at 0x2e09080>) | source code
    CalcNumSaturatedHeterocycles( (Mol)mol) -> int :
        returns the number of saturated heterocycles for a molecule

        C++ signature :
            unsigned int CalcNumSaturatedHeterocycles(RDKit::ROMol)

### NumSaturatedRings(x, y=<Boost.Python.function object at 0x2e08ec0>) | source code
    CalcNumSaturatedRings( (Mol)mol) -> int :
        returns the number of saturated rings for a molecule

        C++ signature :
            unsigned int CalcNumSaturatedRings(RDKit::ROMol)

### _fn(x, y=<Boost.Python.function object at 0x2e09240>) | source code
    CalcNumAliphaticCarbocycles( (Mol)mol) -> int :
        returns the number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule

        C++ signature :
            unsigned int CalcNumAliphaticCarbocycles(RDKit::ROMol)

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',
       'CalcNumSaturatedHeterocycles',
       'CalcNumSaturatedCarbocycles',
       'CalcNumAliphaticRings',
      ...