__init__(self, rdconf, charge=None): 

@property
rdmol(self): 

@property
atoms(self): 

@property
bonds(self): 

@property
coords(self): 

@property
rings(self): 

@property
meta(self): 

copy(self): 

@property
charges(self): 

@classmethod
chem_api(cls): 

@classmethod
from_rdmol(cls, rdmol, conf_id=0, charge=None, guess_bonds=False, sanitize=True, add_implicit_hydrogens=False, sanitize_ops=None): 

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

@classmethod
from_mol(cls, mol, coord_unit='Angstroms', guess_bonds=None): 

@classmethod
from_sdf(cls, sdf_string, which=0): 

@classmethod
get_confgen_opts(cls): 

@classmethod
from_smiles(cls, smiles, num_confs=1, optimize=False, take_min=True, force_field_type='mmff', add_implicit_hydrogens=False): 

to_smiles(self): 

@classmethod
from_molblock(cls, molblock): 

@classmethod
allchem_api(cls): 

@classmethod
get_force_field_type(cls, ff_type): 

get_force_field(self, force_field_type='mmff', mol=None, conf_id=None, **extra_props): 

evaluate_charges(self, coords, model='gasteiger'): 

calculate_energy(self, geoms=None, force_field_generator=None, force_field_type='mmff', conf_id=None): 

calculate_gradient(self, geoms=None, force_field_generator=None, force_field_type='mmff', conf_id=None): 

calculate_hessian(self, force_field_generator=None, force_field_type='mmff', stencil=5, mesh_spacing=0.01, **fd_opts): 

get_optimizer_params(self, maxAttempts=1000, useExpTorsionAnglePrefs=True, useBasicKnowledge=True, **etc): 

optimize_structure(self, geoms=None, force_field_type='mmff', optimizer=None, maxIters=1000, **opts): 

show(self):