remove old convert script

openforcefield · Jun 30, 2023 · ddf5f07 · ddf5f07
1 parent 0a70678
commit ddf5f07
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Showing 2 changed files with 1 addition and 232 deletions.
diff --git a/scripts/convert-am1-bcc/convert.py b/scripts/convert-am1-bcc/convert.py
diff --git a/scripts/convert-am1-bcc/legacy/convert.py b/scripts/convert-am1-bcc/legacy/convert.py
@@ -46,7 +46,6 @@ def build_bond_charge_corrections(
     bcc_frame = pandas.read_csv("am1bcc.csv")
 
     bcc_frame["BCC"] = bcc_frame["BCC"].round(4)
-    bcc_frame["Code"] = bcc_frame["Code"].astype(str)
     bcc_frame = bcc_frame.sort_values(by=["Index"])
 
     unconverted_codes = bcc_frame[~bcc_frame["Code"].isin(all_codes)]
@@ -113,7 +112,7 @@ def main():
         # Car Aromatic carbon
         "16": "[#6a:1]",
         # N3hdeloc Trivalent nitrogen with a highly delocalized lone pair
-        "23": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]",
+        "23": "[#7X3ar5,#7X3+1,#7X3+0$(*-[#6X3$(*=[#7X3+1])]),$([#7X3](-[#8X1-1])=[#8X1]),$([#7X3](=[#8X1])=[#8X1]):1]",  # noqa
         # N3deloc Trivalent nitrogen with a delocalized lone pair
         "22": "[#7X2-1$(*-[#6X3$(*=[#8X1,#16X1])]),#7X3$(*-[#6X3$(*=[#8X1,#16X1])]):1]",
         # N2,3,4 Amine nitrogen