OpenBabel::OBMolインスタンスメソッド
出典: Cheminformatics
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add_atom
化合物オブジェクトに原子を生成して返します．
atom1 = mol.add_atom
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add_bond
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add_conformer
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add_hydrogens
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add_polar_hydrogens
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add_residue
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align
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assign_spin_multiplicity
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automatic_formal_charge
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automatic_partial_charge
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begin_atom
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begin_bond
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begin_conformer
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begin_data
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begin_internal_coord
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begin_modify
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begin_residue
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center
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clear
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connect_the_dots
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contig_frag_list
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convert_dative_bonds
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copy_conformer
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correct_for_ph
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create_atom
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create_bond
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create_residue
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data_size
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decrement_mod
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delete_atom
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delete_bond
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delete_conformer
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delete_data
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delete_hydrogen
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delete_hydrogens
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delete_non_polar_hydrogens
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delete_residue
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destroy_atom
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destroy_bond
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destroy_residue
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do_transformations
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end_data
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end_modify
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eql?
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equal?
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find_children
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find_chiral_centers
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find_largest_fragment
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find_ring_atoms_and_bonds
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find_sssr
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find_torsions
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get_angle
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get_atom
n番目の原子オブジェクトを返します．引数は1から始まるので注意が必要です（0からではありません）
mol.get_atom(1)
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get_bond
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get_conformer
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get_conformers
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get_coordinates
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get_data
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get_dimension
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get_energy
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get_exact_mass
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get_first_atom
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get_flags
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get_formula
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get_gidvector
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get_givector
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get_gtdvector
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get_internal_coord
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get_mod
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get_mol_wt
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get_residue
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get_spaced_formula
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get_sssr
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get_title
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get_torsion
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get_total_charge
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get_total_spin_multiplicity
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get_visit_lock
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has_2d
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has_3d
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has_aromatic_corrected
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has_aromatic_perceived
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has_atom_types_perceived
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has_chains_perceived
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has_chirality_perceived
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has_closure_bonds_perceived
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has_data
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has_hybridization_perceived
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has_hydrogens_added
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has_implicit_valence_perceived
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has_kekule_perceived
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has_non_zero_coords
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has_partial_charges_perceived
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has_ring_atoms_and_bonds_perceived
RingがAtomとBondに設定済みかどうかを返す．
mol.find_ring_atoms_and_bonds_perceived # false mol.has_ring_atoms_and_bonds_perceived # nil mol.find_ring_atoms_and_bonds_perceived # true
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has_spin_multiplicity_assigned
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has_sssrperceived
SSSRが認識済みかどうかをチェックする
mol.has_sssrperceived # false mol.find_sssr # nil mol.has_sssrperceived # true
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increment_mod
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insert_atom
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is_chiral
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is_corrected_for_ph
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kekulize
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new_atom
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new_perceive_kekule_bonds
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new_residue
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next_atom
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next_bond
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next_conformer
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next_internal_coord
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next_residue
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num_atoms
原子の数を返す
cyclohexane.num_atoms # 6
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num_bonds
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num_conformers
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num_edges
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num_hvy_atoms
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num_nodes
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num_residues
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num_rotors
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perceive_bond_orders
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perceive_kekule_bonds
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private_methods
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protected_methods
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public_methods
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renumber_atoms
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reserve_atoms
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reset_visit_flags
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rotate
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set_aromatic_corrected
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set_aromatic_perceived
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set_atom_types_perceived
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set_automatic_formal_charge
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set_automatic_partial_charge
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set_chains_perceived
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set_chirality_perceived
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set_closure_bonds_perceived
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set_conformer
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set_conformers
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set_corrected_for_ph
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set_data
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set_dimension
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set_energy
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set_flags
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set_formula
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set_hybridization_perceived
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set_hydrogens_added
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set_implicit_valence_perceived
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set_internal_coord
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set_kekule_perceived
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set_partial_charges_perceived
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set_ring_atoms_and_bonds_perceived
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set_spin_multiplicity_assigned
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set_sssrperceived
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set_title
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set_torsion
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set_total_charge
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set_total_spin_multiplicity
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set_visit_lock
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singleton_methods
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strip_salts
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translate
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unset_aromatic_perceived
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unset_flag
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unset_implicit_valence_perceived
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