OBMolecule

A simple interchange format for RDKit molecules

 

__init__(self, obmol, charge=None): 

 

@classmethod
get_api(cls): 

 

@property
atoms(self): 

 

@property
bonds(self): 

 

@property
coords(self): 

 

@classmethod
from_obmol(cls, obmol, add_implicit_hydrogens=False, charge=None, guess_bonds=False): 

 

@classmethod
from_string(cls, data, fmt=None, target_fmt='mol2', add_implicit_hydrogens=False, charge=None, guess_bonds=False): 

 

@classmethod
from_file(cls, file, fmt=None, target_fmt='mol2', add_implicit_hydrogens=False, charge=None, guess_bonds=False): 

 

to_file(self, file, fmt=None, base_fmt='mol2'): 

 

to_string(self, fmt, base_fmt='mol2'): 

 

@classmethod
from_coords(cls, atoms, coords, bonds=None, add_implicit_hydrogens=False, charge=None, guess_bonds=False): 

 

@classmethod
from_mol(cls, mol, coord_unit='Angstroms', guess_bonds=False): 

 

show(self): 

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