scm_molsg.Mol¶
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class
scm_molsg.
Mol
¶ This class represents instances of molecules or groups of molecules. It contains information about a molecule as well as containers of its atoms and bonds. The molecule hash can be accessed here.
Attributes
atoms
A list of molsg Atom objects, corresponding to each atom in the molecule.
bonds
A list of molsg Bond objects, corresponding to each bond in the molecule.
hash
The hash value for the entire molecule.
is_valid
A boolean to indicate whether the molecule could be used to construct hashes.
num_atoms
The (integer) number of atoms in the molecule.
num_bonds
The (integer) number of bonds in the molecule.
Methods
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get_hash
(self: scm_molsg_internal.Mol) → None¶ Calculate hashes for all atoms as well as a single hash for the molecule.
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get_view
(self: scm_molsg_internal.Mol) → List[int]¶ Returns the atom indices of atoms contained in the current view.
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