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cadeduckworthorbeckst
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add solvents kwarg to build_universe under top-level function
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mdpow/workflows/dihedrals.py

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@@ -845,7 +845,7 @@ def automated_dihedral_analysis(dirname, resname,
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start=0, stop=100, step=10)
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'''
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u = build_universe(dirname=dirname)
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u = build_universe(dirname=dirname, solvents=solvents)
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mol, solute = rdkit_conversion(u=u, resname=resname)
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atom_indices = get_atom_indices(mol=mol, SMARTS=SMARTS)
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bond_indices = get_bond_indices(mol=mol, atom_indices=atom_indices)

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