Class SmallMoleculeReport

object --+
         |
        SmallMoleculeReport

Instance Methods

__init__(self, st, perturbation_type, leg_type, ligand_number=0, asl=None)
x.__init__(...) initializes x; see help(type(x)) for signature

export(self)

get_hot_atoms(self)
Returns number of atoms in the hot region.

getLigandFragments(self)
Fragments the ligand in several fragments using the murcko rules.

get_resname(self)

get_mol_formula(self)

get_natoms(self)

get_smiles(self)

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

Inherited from object: __class__

Method Details

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:

Overrides: object.__init__

Returns number of atoms in the hot region. Depending where the rest region is set up, different property names are used.

Fragments the ligand in several fragments using the murcko rules. returns the list of mappings