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Minor: Docstring corrections to Molecule.get_deterministic_sssr
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alongd committed Nov 18, 2019
1 parent b4ef390 commit 2d3f042
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6 changes: 3 additions & 3 deletions rmgpy/molecule/molecule.py
Original file line number Diff line number Diff line change
Expand Up @@ -2326,12 +2326,12 @@ def get_aromatic_rings(self, rings=None):
def get_deterministic_sssr(self):
"""
Modified `Graph` method `get_smallest_set_of_smallest_rings` by sorting calculated cycles
by short lenth and then high atomic number instead of just short length (for cases where
by short length and then high atomic number instead of just short length (for cases where
multiple cycles with same length are found, `get_smallest_set_of_smallest_rings` outputs
non-determinstically ).
non-determinstically).
For instance, molecule with this smiles: C1CC2C3CSC(CO3)C2C1, will have non-deterministic
output from `get_smallest_set_of_smallest_rings`, which leads to non-deterministic bycyclic decomposition
output from `get_smallest_set_of_smallest_rings`, which leads to non-deterministic bicyclic decomposition.
Using this new method can effectively prevent this situation.
Important Note: This method returns an incorrect set of SSSR in certain molecules (such as cubane).
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