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lines changed Original file line number Diff line number Diff line change 33
44# Extracted 19th March 2024
55#
6+ # Use this new module with "from dm_job_utilities import utils"
7+ #
68# Includes style changes to align with the pre-existing modules
79# and the following modifications/changes: -
810#
@@ -36,6 +38,10 @@ def expand_path(path) -> None:
3638def update_charge_flag_in_atom_block (atom_block ) -> str :
3739 """See https://sourceforge.net/p/rdkit/mailman/message/36425493/
3840 """
41+ # To simply fix the missing END, found during unit testing
42+ # we simply add a line-feed to the input if it needs one.
43+ if not atom_block .endswith ("\n " ):
44+ atom_block += "\n "
3945 formatter = "{:>10s}" * 3 + "{:>2}{:>4s}" + "{:>3s}" * 11
4046 chgs = [] # list of charges
4147 lines = atom_block .split ("\n " )
Original file line number Diff line number Diff line change 99 1 2 1 0
1010 2 3 2 0
1111 2 4 1 0
12- M CHG 1 4 -1
12+ M CHG 1 4 -1
13+ M END
Original file line number Diff line number Diff line change 22import pathlib
33import unittest
44
5- from dm_job_utilities .misc import (
5+ from dm_job_utilities .utils import (
66 calc_geometric_mean ,
77 is_type ,
88 read_delimiter ,
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