From 2d3f042ab0a9fbfa4dd0e1c441ce2898d4d7aa50 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sun, 10 Nov 2019 20:47:02 -0500 Subject: [PATCH] Minor: Docstring corrections to Molecule.get_deterministic_sssr --- rmgpy/molecule/molecule.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 726cf02d681..74215f18496 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -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).