Package schrodinger :: Package application :: Package desmond :: Module replica_sid_generator :: Class LigandReport

Class LigandReport

object --+
         |
        LigandReport

Instance Methods

[hide private]

__init__(self, ligand_st, ligand_number=0, lig_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_number_rotatable_bonds(self)

get_smiles(self)

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

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, ligand_st, ligand_number=0, lig_asl=None)
(Constructor)

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

Overrides: object.__init__: (inherited documentation)

getLigandFragments(self)

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

Class LigandReport

__init__(self, ligand_st, ligand_number=0, lig_asl=None) (Constructor)

getLigandFragments(self)

init(self, ligand_st, ligand_number=0, lig_asl=None)
(Constructor)