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):