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small fix
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fgrunewald committed Nov 22, 2023
1 parent 4ed2979 commit fa32f76
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion polyply/src/itp_to_ff.py
Original file line number Diff line number Diff line change
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from polyply.src.molecule_utils import extract_block, extract_links
from polyply.src.fragment_finder import FragmentFinder
from polyply.src.ffoutput import ForceFieldDirectiveWriter
from polyply.src.charges import equalize_charges
from polyply.src.charges import equalize_charges, set_charges

def itp_to_ff(itppath, fragment_smiles, resnames, term_prefix, outpath, charge=0):
"""
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