Beispiel #1
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def opls_264(atom):
    """Cl chlorobenzene """
    return benzene(atom.bond_partners[0])
Beispiel #2
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def opls_145(atom):
    """Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl """
    return benzene(atom)
Beispiel #3
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def opls_145(atom):
    """Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl """
    return benzene(atom)
Beispiel #4
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def opls_264(atom):
    """Cl chlorobenzene """
    return benzene(atom.neighbors[0])
Beispiel #5
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def opls_264(atom):
    """Cl chlorobenzene """
    return benzene(atom.neighbors[0])