rdkit.Chem.Lipinski module¶
Calculation of Lipinski parameters for molecules
- rdkit.Chem.Lipinski.FractionCSP3(x, y=<Boost.Python.function object>)¶
- CalcFractionCSP3( (Mol)mol) -> float :
returns the fraction of C atoms that are SP3 hybridized
- C++ signature :
double CalcFractionCSP3(RDKit::ROMol)
- rdkit.Chem.Lipinski.HeavyAtomCount(mol)¶
Number of heavy atoms a molecule.
- rdkit.Chem.Lipinski.NHOHCount(x)¶
Number of NHs or OHs
- rdkit.Chem.Lipinski.NOCount(x)¶
Number of Nitrogens and Oxygens
- rdkit.Chem.Lipinski.NumAliphaticCarbocycles(x, y=<Boost.Python.function object>)¶
- 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)
- rdkit.Chem.Lipinski.NumAliphaticHeterocycles(x, y=<Boost.Python.function object>)¶
- 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)
- rdkit.Chem.Lipinski.NumAliphaticRings(x, y=<Boost.Python.function object>)¶
- 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)
- rdkit.Chem.Lipinski.NumAromaticCarbocycles(x, y=<Boost.Python.function object>)¶
- CalcNumAromaticCarbocycles( (Mol)mol) -> int :
returns the number of aromatic carbocycles for a molecule
- C++ signature :
unsigned int CalcNumAromaticCarbocycles(RDKit::ROMol)
- rdkit.Chem.Lipinski.NumAromaticHeterocycles(x, y=<Boost.Python.function object>)¶
- CalcNumAromaticHeterocycles( (Mol)mol) -> int :
returns the number of aromatic heterocycles for a molecule
- C++ signature :
unsigned int CalcNumAromaticHeterocycles(RDKit::ROMol)
- rdkit.Chem.Lipinski.NumAromaticRings(x, y=<Boost.Python.function object>)¶
- CalcNumAromaticRings( (Mol)mol) -> int :
returns the number of aromatic rings for a molecule
- C++ signature :
unsigned int CalcNumAromaticRings(RDKit::ROMol)
- rdkit.Chem.Lipinski.NumHAcceptors(x)¶
Number of Hydrogen Bond Acceptors
- rdkit.Chem.Lipinski.NumHDonors(x)¶
Number of Hydrogen Bond Donors
- rdkit.Chem.Lipinski.NumHeteroatoms(x)¶
Number of Heteroatoms
- rdkit.Chem.Lipinski.NumRotatableBonds(x)¶
Number of Rotatable Bonds
- rdkit.Chem.Lipinski.NumSaturatedCarbocycles(x, y=<Boost.Python.function object>)¶
- CalcNumSaturatedCarbocycles( (Mol)mol) -> int :
returns the number of saturated carbocycles for a molecule
- C++ signature :
unsigned int CalcNumSaturatedCarbocycles(RDKit::ROMol)
- rdkit.Chem.Lipinski.NumSaturatedHeterocycles(x, y=<Boost.Python.function object>)¶
- CalcNumSaturatedHeterocycles( (Mol)mol) -> int :
returns the number of saturated heterocycles for a molecule
- C++ signature :
unsigned int CalcNumSaturatedHeterocycles(RDKit::ROMol)
- rdkit.Chem.Lipinski.NumSaturatedRings(x, y=<Boost.Python.function object>)¶
- CalcNumSaturatedRings( (Mol)mol) -> int :
returns the number of saturated rings for a molecule
- C++ signature :
unsigned int CalcNumSaturatedRings(RDKit::ROMol)
- rdkit.Chem.Lipinski.RingCount(x)¶