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Re-jig BCCs to be more specific #131

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Re-jig BCCs to be more specific #131

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40cdadc
re-jig BCCs to be more specific
lilyminium Apr 17, 2023
350966f
add preliminary conversion to offxml
lilyminium Apr 17, 2023
0e52f36
add original BCC file
lilyminium Apr 17, 2023
9292e4a
replace original_am1bcc_corrections
lilyminium Apr 17, 2023
3026580
update with ff
lilyminium Apr 17, 2023
0a70678
add force field
lilyminium May 23, 2023
ddf5f07
remove old convert script
lilyminium May 23, 2023
49853a6
fix formatting
Jun 30, 2023
f1c0957
newline smirks
Jun 30, 2023
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16 changes: 5 additions & 11 deletions openff/recharge/charges/bcc.py
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Original file line number Diff line number Diff line change
@@ -1,5 +1,4 @@
"""Generate bond charge corrections for molecules from a collection of BCC parameters."""
import json
import os
from typing import TYPE_CHECKING, Any, Dict, List, Optional

Expand Down Expand Up @@ -454,19 +453,14 @@ def original_am1bcc_corrections() -> BCCCollection:
23(16), 1623–1641.
"""
bcc_file_path = get_data_file_path(
os.path.join("bcc", "original-am1-bcc.json"), "openff.recharge"
os.path.join("bcc", "openeye-am1-bcc.json"), "openff.recharge"
)

with open(bcc_file_path) as file:
bcc_dictionaries = json.load(file)

bond_charge_corrections = [
BCCParameter(**dictionary) for dictionary in bcc_dictionaries
]

return BCCCollection(
parameters=bond_charge_corrections, aromaticity_model=AromaticityModels.AM1BCC
collection = BCCCollection.parse_file(
bcc_file_path
)
collection.aromaticity_model = AromaticityModels.AM1BCC
return collection


def compare_openeye_parity(molecule: "Molecule") -> bool:
Expand Down
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