"""Expected results for ligand tests"""
TORSION_RESULTS = {
    "acetylcholine.mol2": {
        ('CAA', 'NAD', 'CAE', 'CAF'), ('CAC', 'NAD', 'CAE', 'CAF'),
        ('CAE', 'CAF', 'OAG', 'CAH'), ('CAF', 'CAE', 'NAD', 'CAA'),
        ('CAF', 'CAE', 'NAD', 'CAC'), ('CAF', 'CAE', 'NAD', 'CAJ'),
        ('CAF', 'OAG', 'CAH', 'CAI'), ('CAF', 'OAG', 'CAH', 'OAB'),
        ('CAH', 'OAG', 'CAF', 'CAE'), ('CAI', 'CAH', 'OAG', 'CAF'),
        ('CAJ', 'NAD', 'CAE', 'CAF'), ('NAD', 'CAE', 'CAF', 'OAG'),
        ('OAB', 'CAH', 'OAG', 'CAF'), ('OAG', 'CAF', 'CAE', 'NAD')},
    "ethanol.mol2": set(),
    "pyrrole.mol2": {
        ('CAA', 'CAD', 'CAE', 'CAC'), ('CAA', 'NAB', 'CAC', 'CAE'),
        ('CAC', 'CAE', 'CAD', 'CAA'), ('CAC', 'NAB', 'CAA', 'CAD'),
        ('CAD', 'CAA', 'NAB', 'CAC'), ('CAD', 'CAE', 'CAC', 'NAB'),
        ('CAE', 'CAC', 'NAB', 'CAA'), ('CAE', 'CAD', 'CAA', 'NAB'),
        ('NAB', 'CAA', 'CAD', 'CAE'), ('NAB', 'CAC', 'CAE', 'CAD')},
    "tetramethylammonium.mol2": set(),
    "glycerol.mol2": {
        ('CAA', 'CAC', 'CAE', 'OAF'), ('CAE', 'CAC', 'CAA', 'OAB'),
        ('OAB', 'CAA', 'CAC', 'CAE'), ('OAB', 'CAA', 'CAC', 'OAD'),
        ('OAD', 'CAC', 'CAA', 'OAB'), ('OAD', 'CAC', 'CAE', 'OAF'),
        ('OAF', 'CAE', 'CAC', 'CAA'), ('OAF', 'CAE', 'CAC', 'OAD')},
    "cyclohexane.mol2": {
        ('CAA', 'CAB', 'CAC', 'CAF'), ('CAA', 'CAD', 'CAE', 'CAF'),
        ('CAB', 'CAA', 'CAD', 'CAE'), ('CAB', 'CAC', 'CAF', 'CAE'),
        ('CAC', 'CAB', 'CAA', 'CAD'), ('CAC', 'CAF', 'CAE', 'CAD'),
        ('CAD', 'CAA', 'CAB', 'CAC'), ('CAD', 'CAE', 'CAF', 'CAC'),
        ('CAE', 'CAD', 'CAA', 'CAB'), ('CAE', 'CAF', 'CAC', 'CAB'),
        ('CAF', 'CAC', 'CAB', 'CAA'), ('CAF', 'CAE', 'CAD', 'CAA')}
}


RING_RESULTS = {
    "ethanol.mol2": set(),
    "glycerol.mol2": set(),
    "tetramethylammonium.mol2": set(),
    "acetate.mol2": set(),
    "acetonitrile.mol2": set(),
    "acetylcholine.mol2": set(),
    "fatty-acid.mol2": set(),
    "pyrrole.mol2": {('CAA', 'CAD', 'CAE', 'CAC', 'NAB')},
    "adp.mol2": {
        ('C4', 'C5', 'N7', 'C8', 'N9'), ('C2', 'N1', 'C6', 'C5', 'C4', 'N3'),
        ("C1'", "O4'", "C4'", "C3'", "C2'")},
    "cyclohexane.mol2": {('CAA', 'CAD', 'CAE', 'CAF', 'CAC', 'CAB')},
    "naphthalene.mol2": {
        ('CAA', 'CAF', 'CAG', 'CAH', 'CAC', 'CAB'),
        ('CAC', 'CAH', 'CAI', 'CAJ', 'CAE', 'CAD')},
    "anthracene.mol2": {
        ('CAA', 'CAH', 'CAI', 'CAJ', 'CAC', 'CAB'),
        ('CAC', 'CAJ', 'CAK', 'CAL', 'CAE', 'CAD'),
        ('CAE', 'CAL', 'CAM', 'CAN', 'CAG', 'CAF')},
    "1HPX-ligand.mol2": {
        ('C1', 'C2', 'C3', 'C4', 'C5', 'N1'),
        ('C18', 'N4', 'C20', 'S2', 'C19'),
        ('C3', 'C6', 'C7', 'C8', 'C9', 'C4'),
        ('C28', 'C33', 'C32', 'C31', 'C30', 'C29')},
    "1QBS-ligand.mol2": {
        ('C1', 'N7', 'C6', 'C5', 'C4', 'C3', 'N2'),
        ('C31', 'C36', 'C35', 'C34', 'C33', 'C32'),
        ('C61', 'C66', 'C65', 'C64', 'C63', 'C62'),
        ('C71', 'C76', 'C75', 'C74', 'C73', 'C72'),
        ('C21', 'C26', 'C25', 'C24', 'C23', 'C22')},
    "1US0-ligand.mol2": {
        ('C24', 'C27', 'C28', 'C25', 'C29', 'C26'),
        ('C2', 'C4', 'C7', 'C3', 'C6', 'C5')}
}


FORMAL_CHARGE_RESULTS = {
    "1HPX-ligand.mol2": 87*[0],
    "1QBS-ligand.mol2": 80*[0],
    "1US0-ligand.mol2": 22*[0] + [-0.5, -0.5] + 11*[0],
    "acetate.mol2": [-0.5, 0, -0.5] + 4*[0],
    "acetylcholine.mol2": 13*[0] + [1] + 12*[0],
    "adp.mol2": [-1] + 5*[0] + [-1] + 32*[0],
    "anthracene.mol2": 24*[0],
    "acetonitrile.mol2": 6*[0],
    "cyclohexane.mol2": 18*[0],
    "ethanol.mol2": 9*[0],
    "fatty-acid.mol2": [-0.5, 0, -0.5] + 26*[0],
    "glycerol.mol2": 14*[0],
    "naphthalene.mol2": 18*[0],
    "crown-ether.mol2": 42*[0],
    "pyrrole.mol2": 10*[0],
    "tetramethylammonium.mol2": 4*[0] + [1] + 12*[0]
}

PARAMETER_RESULTS = {
    "1HPX-ligand.mol2": [
        {'name': 'C1', 'type': 'C.ar', 'charge': -0.043081773453678196, 'radius': 1.87},
        {'name': 'N1', 'type': 'N.ar', 'charge': -0.35678069534508244, 'radius': 1.4},
        {'name': 'O1', 'type': 'O.3', 'charge': -0.5711988943947174, 'radius': 1.52},
        {'name': 'S1', 'type': 'S.3', 'charge': -0.36230725415046, 'radius': 2.15},
        {'name': 'C2', 'type': 'C.ar', 'charge': -0.07546448002333427, 'radius': 1.87},
        {'name': 'N2', 'type': 'N.am', 'charge': -0.703336840791423, 'radius': 1.4},
        {'name': 'O2', 'type': 'O.3', 'charge': -0.5909676444057169, 'radius': 1.52},
        {'name': 'S2', 'type': 'S.3', 'charge': -0.31326568130416904, 'radius': 2.15},
        {'name': 'C3', 'type': 'C.ar', 'charge': 0.012184036151037315, 'radius': 1.87},
        {'name': 'N3', 'type': 'N.am', 'charge': -0.7139711103762134, 'radius': 1.4},
        {'name': 'O3', 'type': 'O.2', 'charge': -0.2919660371248733, 'radius': 1.52},
        {'name': 'C4', 'type': 'C.ar', 'charge': -0.024891112570323084, 'radius': 1.87},
        {'name': 'N4', 'type': 'N.am', 'charge': -0.7120419698971743, 'radius': 1.4},
        {'name': 'O4', 'type': 'O.2', 'charge': -0.2689251910425875, 'radius': 1.52},
        {'name': 'C5', 'type': 'C.ar', 'charge': -0.02721768449096584, 'radius': 1.87},
        {'name': 'N5', 'type': 'N.am', 'charge': -0.7179288700589408, 'radius': 1.4},
        {'name': 'O5', 'type': 'O.2', 'charge': -0.2884010361503686, 'radius': 1.52},
        {'name': 'C6', 'type': 'C.ar', 'charge': 0.0753432557874654, 'radius': 1.87},
        {'name': 'O6', 'type': 'O.2', 'charge': -0.2912545916584642, 'radius': 1.52},
        {'name': 'C7', 'type': 'C.ar', 'charge': -0.06673754373256466, 'radius': 1.87},
        {'name': 'C8', 'type': 'C.ar', 'charge': -0.11391059914410395, 'radius': 1.87},
        {'name': 'C9', 'type': 'C.ar', 'charge': -0.10324637080138911, 'radius': 1.87},
        {'name': 'C10', 'type': 'C.3', 'charge': 0.0955779782243598, 'radius': 1.87},
        {'name': 'C11', 'type': 'C.2', 'charge': 0.13325937240601735, 'radius': 1.87},
        {'name': 'C12', 'type': 'C.3', 'charge': -0.007454479991213576, 'radius': 1.87},
        {'name': 'C13', 'type': 'C.2', 'charge': 0.1300074666489752, 'radius': 1.87},
        {'name': 'C14', 'type': 'C.3', 'charge': 0.03316079200653884, 'radius': 1.87},
        {'name': 'C15', 'type': 'C.3', 'charge': 0.1162788489650129, 'radius': 1.87},
        {'name': 'C16', 'type': 'C.3', 'charge': -0.05012048448800629, 'radius': 1.87},
        {'name': 'C17', 'type': 'C.2', 'charge': 0.17629988149001455, 'radius': 1.87},
        {'name': 'C18', 'type': 'C.3', 'charge': 0.1273124481017021, 'radius': 1.87},
        {'name': 'C19', 'type': 'C.3', 'charge': 0.009718364614545697, 'radius': 1.87},
        {'name': 'C20', 'type': 'C.3', 'charge': 0.05373224349483613, 'radius': 1.87},
        {'name': 'C21', 'type': 'C.2', 'charge': 0.14236781888812639, 'radius': 1.87},
        {'name': 'C22', 'type': 'C.3', 'charge': -0.018858356195459093, 'radius': 1.87},
        {'name': 'C23', 'type': 'C.3', 'charge': -0.08872387572707603, 'radius': 1.87},
        {'name': 'C24', 'type': 'C.3', 'charge': -0.08872387572707603, 'radius': 1.87},
        {'name': 'C25', 'type': 'C.3', 'charge': -0.08872387572707603, 'radius': 1.87},
        {'name': 'C26', 'type': 'C.3', 'charge': 0.10593153852032608, 'radius': 1.87},
        {'name': 'C27', 'type': 'C.3', 'charge': -0.05782750620937734, 'radius': 1.87},
        {'name': 'C28', 'type': 'C.ar', 'charge': -0.09940049289330599, 'radius': 1.87},
        {'name': 'C29', 'type': 'C.ar', 'charge': -0.11788247675515531, 'radius': 1.87},
        {'name': 'C30', 'type': 'C.ar', 'charge': -0.12669321002628098, 'radius': 1.87},
        {'name': 'C31', 'type': 'C.ar', 'charge': -0.12840215383108972, 'radius': 1.87},
        {'name': 'C32', 'type': 'C.ar', 'charge': -0.12669321002628098, 'radius': 1.87},
        {'name': 'C33', 'type': 'C.ar', 'charge': -0.11788247675515531, 'radius': 1.87},
        {'name': 'HN2', 'type': 'H', 'charge': 0.47365062709293504, 'radius': 1.1},
        {'name': 'HN3', 'type': 'H', 'charge': 0.46813799183459115, 'radius': 1.1},
        {'name': 'HN5', 'type': 'H', 'charge': 0.4699450251195792, 'radius': 1.1},
        {'name': 'HO2', 'type': 'H', 'charge': 0.4135083335659837, 'radius': 1.1},
        {'name':'H1', 'type': 'H', 'charge': 0.1930651515377243, 'radius': 1.1},
        {'name': 'H2', 'type': 'H', 'charge': 0.14930498376978826, 'radius': 1.1},
        {'name': 'H5', 'type': 'H', 'charge': 0.2004887586723136, 'radius': 1.1},
        {'name': 'H7', 'type': 'H', 'charge': 0.1568207646303434, 'radius': 1.1},
        {'name': 'H8', 'type': 'H', 'charge': 0.13234810374569977, 'radius': 1.1},
        {'name': 'H9', 'type': 'H', 'charge': 0.13832988708343302, 'radius': 1.1},
        {'name': '1H10', 'type': 'H', 'charge': 0.2090610332096663, 'radius': 1.1},
        {'name': '2H10', 'type': 'H', 'charge': 0.2090610332096663, 'radius': 1.1},
        {'name': '1H12', 'type': 'H', 'charge': 0.12111462041395545, 'radius': 1.1},
        {'name': '2H12', 'type': 'H', 'charge': 0.12111462041395545, 'radius': 1.1},
        {'name': 'H14', 'type': 'H', 'charge': 0.1675599590015787, 'radius': 1.1},
        {'name': 'H15', 'type': 'H', 'charge': 0.22760838606623204, 'radius': 1.1},
        {'name': '1H16', 'type': 'H', 'charge': 0.0852867334715187, 'radius': 1.1},
        {'name': '2H16', 'type': 'H', 'charge': 0.0852867334715187, 'radius': 1.1},
        {'name': 'H18', 'type': 'H', 'charge': 0.24317031751195953, 'radius': 1.1},
        {'name': '1H19', 'type': 'H', 'charge': 0.12776560931027464, 'radius': 1.1},
        {'name': '2H19', 'type': 'H', 'charge': 0.12776560931027464, 'radius': 1.1},
        {'name': '1H20', 'type': 'H', 'charge': 0.19565330098691133, 'radius': 1.1},
        {'name': '2H20', 'type': 'H', 'charge': 0.19565330098691133, 'radius': 1.1},
        {'name': '1H23', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '2H23', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '3H23', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '1H24', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '2H24', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '3H24', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '1H25', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '2H25', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '3H25', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': 'H26', 'type': 'H', 'charge': 0.21276929701184144, 'radius': 1.1},
        {'name': '1H27', 'type': 'H', 'charge': 0.0838296767957033, 'radius': 1.1},
        {'name': '2H27', 'type': 'H', 'charge': 0.0838296767957033, 'radius': 1.1},
        {'name': '3H27', 'type': 'H', 'charge': 0.0838296767957033, 'radius': 1.1},
        {'name': 'H29', 'type': 'H', 'charge': 0.1344214537548114, 'radius': 1.1},
        {'name': 'H30', 'type': 'H', 'charge': 0.12944135663694809, 'radius': 1.1},
        {'name': 'H31', 'type': 'H', 'charge': 0.12895177093126134, 'radius': 1.1},
        {'name': 'H32', 'type': 'H', 'charge': 0.12944135663694809, 'radius': 1.1},
        {'name': 'H33', 'type': 'H', 'charge': 0.1344214537548114, 'radius': 1.1}],
    "1QBS-ligand.mol2": [
        {'name': 'C1', 'type': 'C.2', 'charge': 0.2819290256115998, 'radius': 1.87},
        {'name': 'C3', 'type': 'C.3', 'charge': 0.044938629062860544, 'radius': 1.87},
        {'name': 'C4', 'type': 'C.3', 'charge': 0.029905546428555488, 'radius': 1.87},
        {'name': 'C5', 'type': 'C.3', 'charge': 0.029905546428555488, 'radius': 1.87},
        {'name': 'C6', 'type': 'C.3', 'charge': 0.044938629062860544, 'radius': 1.87},
        {'name': 'C20', 'type': 'C.3', 'charge': 0.02388740859601932, 'radius': 1.87},
        {'name': 'C21', 'type': 'C.ar', 'charge': -0.06923087776665914, 'radius': 1.87},
        {'name': 'C22', 'type': 'C.ar', 'charge': -0.10856468032765192, 'radius': 1.87},
        {'name': 'C23', 'type': 'C.ar', 'charge': -0.11036338907520785, 'radius': 1.87},
        {'name': 'C24', 'type': 'C.ar', 'charge': -0.08244776383718133, 'radius': 1.87},
        {'name': 'C25', 'type': 'C.ar', 'charge': -0.11036338907520785, 'radius': 1.87},
        {'name': 'C26', 'type': 'C.ar', 'charge': -0.10856468032765192, 'radius': 1.87},
        {'name': 'C27', 'type': 'C.3', 'charge': -0.021297911008685094, 'radius': 1.87},
        {'name': 'C30', 'type': 'C.3', 'charge': -0.04323885537049762, 'radius': 1.87},
        {'name': 'C31', 'type': 'C.ar', 'charge': -0.09772541979676261, 'radius': 1.87},
        {'name': 'C32', 'type': 'C.ar', 'charge': -0.11774626937995367, 'radius': 1.87},
        {'name': 'C33', 'type': 'C.ar', 'charge': -0.12668933876013122, 'radius': 1.87},
        {'name': 'C34', 'type': 'C.ar', 'charge': -0.12840215383108972, 'radius': 1.87},
        {'name': 'C35', 'type': 'C.ar', 'charge': -0.12668933876013122, 'radius': 1.87},
        {'name': 'C36', 'type': 'C.ar', 'charge': -0.11774626937995367, 'radius': 1.87},
        {'name': 'C60', 'type': 'C.3', 'charge': -0.04323885537049762, 'radius': 1.87},
        {'name': 'C61', 'type': 'C.ar', 'charge': -0.09772541979676261, 'radius': 1.87},
        {'name': 'C62', 'type': 'C.ar', 'charge': -0.11774626937995367, 'radius': 1.87},
        {'name': 'C63', 'type': 'C.ar', 'charge': -0.12668933876013122, 'radius': 1.87},
        {'name': 'C64', 'type': 'C.ar', 'charge': -0.12840215383108972, 'radius': 1.87},
        {'name': 'C65', 'type': 'C.ar', 'charge': -0.12668933876013122, 'radius': 1.87},
        {'name': 'C66', 'type': 'C.ar', 'charge': -0.11774626937995367, 'radius': 1.87},
        {'name': 'C70', 'type': 'C.3', 'charge': 0.02388740859601932, 'radius': 1.87},
        {'name': 'C71', 'type': 'C.ar', 'charge': -0.06923087776665914, 'radius': 1.87},
        {'name': 'C72', 'type': 'C.ar', 'charge': -0.10856468032765192, 'radius': 1.87},
        {'name': 'C73', 'type': 'C.ar', 'charge': -0.11036338907520785, 'radius': 1.87},
        {'name': 'C74', 'type': 'C.ar', 'charge': -0.08244776383718133, 'radius': 1.87},
        {'name': 'C75', 'type': 'C.ar', 'charge': -0.11036338907520785, 'radius': 1.87},
        {'name': 'C76', 'type': 'C.ar', 'charge': -0.10856468032765192, 'radius': 1.87},
        {'name': 'C77', 'type': 'C.3', 'charge': -0.021297911008685094, 'radius': 1.87},
        {'name': 'N2', 'type': 'N.am', 'charge': -0.7121260761527837, 'radius': 1.4},
        {'name': 'N7', 'type': 'N.am', 'charge': -0.7121260761527837, 'radius': 1.4},
        {'name': 'O1', 'type': 'O.2', 'charge': -0.19835509547371977, 'radius': 1.52},
        {'name': 'O4', 'type': 'O.3', 'charge': -0.6060823059727466, 'radius': 1.52},
        {'name': 'O5', 'type': 'O.3', 'charge': -0.6060823059727466, 'radius': 1.52},
        {'name': 'O27', 'type': 'O.3', 'charge': -0.6190964861641765, 'radius': 1.52},
        {'name': 'O77', 'type': 'O.3', 'charge': -0.6190964861641765, 'radius': 1.52},
        {'name': 'H1', 'type': 'H', 'charge': 0.1939484454048374, 'radius': 1.1},
        {'name': 'H2', 'type': 'H', 'charge': 0.1783837779801701, 'radius': 1.1},
        {'name': 'H3', 'type': 'H', 'charge': 0.1783837779801701, 'radius': 1.1},
        {'name': 'H4', 'type': 'H', 'charge': 0.1939484454048374, 'radius': 1.1},
        {'name': 'H5', 'type': 'H', 'charge': 0.1660607436631621, 'radius': 1.1},
        {'name': 'H6', 'type': 'H', 'charge': 0.1660607436631621, 'radius': 1.1},
        {'name': 'H7', 'type': 'H', 'charge': 0.13696512588510704, 'radius': 1.1},
        {'name': 'H8', 'type': 'H', 'charge': 0.13656070949143695, 'radius': 1.1},
        {'name': 'H9', 'type': 'H', 'charge': 0.13656070949143695, 'radius': 1.1},
        {'name': 'H10', 'type': 'H', 'charge': 0.13696512588510704, 'radius': 1.1},
        {'name': 'H11', 'type': 'H', 'charge': 0.1336796298532153, 'radius': 1.1},
        {'name': 'H12', 'type': 'H', 'charge': 0.1336796298532153, 'radius': 1.1},
        {'name': 'H13', 'type': 'H', 'charge': 0.08892832134853815, 'radius': 1.1},
        {'name': 'H14', 'type': 'H', 'charge': 0.08892832134853815, 'radius': 1.1},
        {'name': 'H15', 'type': 'H', 'charge': 0.13442892363549896, 'radius': 1.1},
        {'name': 'H16', 'type': 'H', 'charge': 0.12944135663694809, 'radius': 1.1},
        {'name': 'H17', 'type': 'H', 'charge': 0.12895177093126134, 'radius': 1.1},
        {'name': 'H18', 'type': 'H', 'charge': 0.12944135663694809, 'radius': 1.1},
        {'name': 'H19', 'type': 'H', 'charge': 0.13442892363549896, 'radius': 1.1},
        {'name': 'H20', 'type': 'H', 'charge': 0.08892832134853815, 'radius': 1.1},
        {'name': 'H21', 'type': 'H', 'charge': 0.08892832134853815, 'radius': 1.1},
        {'name': 'H22', 'type': 'H', 'charge': 0.13442892363549896, 'radius': 1.1},
        {'name': 'H23', 'type': 'H', 'charge': 0.12944135663694809, 'radius': 1.1},
        {'name': 'H24', 'type': 'H', 'charge': 0.12895177093126134, 'radius': 1.1},
        {'name': 'H25', 'type': 'H', 'charge': 0.12944135663694809, 'radius': 1.1},
        {'name': 'H26', 'type': 'H', 'charge': 0.13442892363549896, 'radius': 1.1},
        {'name': 'H27', 'type': 'H', 'charge': 0.1660607436631621, 'radius': 1.1},
        {'name': 'H28', 'type': 'H', 'charge': 0.1660607436631621, 'radius': 1.1},
        {'name': 'H29', 'type': 'H', 'charge': 0.13696512588510704, 'radius': 1.1},
        {'name': 'H30', 'type': 'H', 'charge': 0.13656070949143695, 'radius': 1.1},
        {'name': 'H31', 'type': 'H', 'charge': 0.13656070949143695, 'radius': 1.1},
        {'name': 'H32', 'type': 'H', 'charge': 0.13696512588510704, 'radius': 1.1},
        {'name': 'H33', 'type': 'H', 'charge': 0.1336796298532153, 'radius': 1.1},
        {'name': 'H34', 'type': 'H', 'charge': 0.1336796298532153, 'radius': 1.1},
        {'name': 'H35', 'type': 'H', 'charge': 0.4089032076940611, 'radius': 1.1},
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        {'name': 'CAB', 'type': 'C.ar', 'charge': -0.10985826436427909, 'radius': 1.87},
        {'name': 'HAB', 'type': 'H', 'charge': 0.13714843913419308, 'radius': 1.1},
        {'name': 'CAC', 'type': 'C.ar', 'charge': -0.06352790423000582, 'radius': 1.87},
        {'name': 'CAD', 'type': 'C.ar', 'charge': -0.10985826436427909, 'radius': 1.87},
        {'name': 'HAD', 'type': 'H', 'charge': 0.13714843913419308, 'radius': 1.1},
        {'name': 'CAE', 'type': 'C.ar', 'charge': -0.12522022371734542, 'radius': 1.87},
        {'name': 'HAE', 'type': 'H', 'charge': 0.1296940010624343, 'radius': 1.1},
        {'name': 'CAJ', 'type': 'C.ar', 'charge': -0.12522022371734542, 'radius': 1.87},
        {'name': 'HAJ', 'type': 'H', 'charge': 0.1296940010624343, 'radius': 1.1},
        {'name': 'CAI', 'type': 'C.ar', 'charge': -0.10985826436427909, 'radius': 1.87},
        {'name': 'HAI', 'type': 'H', 'charge': 0.13714843913419308, 'radius': 1.1},
        {'name': 'CAH', 'type': 'C.ar', 'charge': -0.06352790423000582, 'radius': 1.87},
        {'name': 'CAG', 'type': 'C.ar', 'charge': -0.10985826436427909, 'radius': 1.87},
        {'name': 'HAG', 'type': 'H', 'charge': 0.13714843913419308, 'radius': 1.1},
        {'name': 'CAF', 'type': 'C.ar', 'charge': -0.12522022371734542, 'radius': 1.87},
        {'name': 'HAF', 'type': 'H', 'charge': 0.1296940010624343, 'radius': 1.1},
        {'name': 'CAA', 'type': 'C.ar', 'charge': -0.12522022371734542, 'radius': 1.87},
        {'name': 'HAA', 'type': 'H', 'charge': 0.1296940010624343, 'radius': 1.1}],
    "pyrrole.mol2": [
        {'name': 'CAE', 'type': 'C.3', 'charge': -0.02725132001441914, 'radius': 1.87},
        {'name': 'HAE', 'type': 'H', 'charge': 0.104834463409739, 'radius': 1.1},
        {'name': 'HAF', 'type': 'H', 'charge': 0.104834463409739, 'radius': 1.1},
        {'name': 'CAD', 'type': 'C.2', 'charge': -0.19753848158167037, 'radius': 1.87},
        {'name': 'HAD', 'type': 'H', 'charge': 0.18534981863154645, 'radius': 1.1},
        {'name': 'CAA', 'type': 'C.2', 'charge': -0.1112561716335608, 'radius': 1.87},
        {'name': 'HAA', 'type': 'H', 'charge': 0.2699321111667989, 'radius': 1.1},
        {'name': 'NAB', 'type': 'N.2', 'charge': -0.44475473234270757, 'radius': 1.4},
        {'name': 'CAC', 'type': 'C.2', 'charge': -0.13358085588726296, 'radius': 1.87},
        {'name': 'HAC', 'type': 'H', 'charge': 0.24943070484179752, 'radius': 1.1}],
    "tetramethylammonium.mol2": [
        {'name': 'CAA', 'type': 'C.3', 'charge': 0.013840200623221964, 'radius': 1.87},
        {'name': 'HAA', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAB', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAC', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'NAC', 'type': 'N.3', 'charge': -0.6151122886819584, 'radius': 1.4},
        {'name': 'CAB', 'type': 'C.3', 'charge': 0.013840200623221978, 'radius': 1.87},
        {'name': 'HAE', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAF', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAD', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'CAE', 'type': 'C.3', 'charge': 0.013840200623221978, 'radius': 1.87},
        {'name': 'HAK', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAL', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAJ', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'CAD', 'type': 'C.3', 'charge': 0.013840200623221978, 'radius': 1.87},
        {'name': 'HAH', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAI', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAG', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1}]
}

"""Expected results for ligand tests"""
TORSION_RESULTS = {
    "acetylcholine.mol2": {
        ('CAA', 'NAD', 'CAE', 'CAF'), ('CAC', 'NAD', 'CAE', 'CAF'),
        ('CAE', 'CAF', 'OAG', 'CAH'), ('CAF', 'CAE', 'NAD', 'CAA'),
        ('CAF', 'CAE', 'NAD', 'CAC'), ('CAF', 'CAE', 'NAD', 'CAJ'),
        ('CAF', 'OAG', 'CAH', 'CAI'), ('CAF', 'OAG', 'CAH', 'OAB'),
        ('CAH', 'OAG', 'CAF', 'CAE'), ('CAI', 'CAH', 'OAG', 'CAF'),
        ('CAJ', 'NAD', 'CAE', 'CAF'), ('NAD', 'CAE', 'CAF', 'OAG'),
        ('OAB', 'CAH', 'OAG', 'CAF'), ('OAG', 'CAF', 'CAE', 'NAD')},
    "ethanol.mol2": set(),
    "pyrrole.mol2": {
        ('CAA', 'CAD', 'CAE', 'CAC'), ('CAA', 'NAB', 'CAC', 'CAE'),
        ('CAC', 'CAE', 'CAD', 'CAA'), ('CAC', 'NAB', 'CAA', 'CAD'),
        ('CAD', 'CAA', 'NAB', 'CAC'), ('CAD', 'CAE', 'CAC', 'NAB'),
        ('CAE', 'CAC', 'NAB', 'CAA'), ('CAE', 'CAD', 'CAA', 'NAB'),
        ('NAB', 'CAA', 'CAD', 'CAE'), ('NAB', 'CAC', 'CAE', 'CAD')},
    "tetramethylammonium.mol2": set(),
    "glycerol.mol2": {
        ('CAA', 'CAC', 'CAE', 'OAF'), ('CAE', 'CAC', 'CAA', 'OAB'),
        ('OAB', 'CAA', 'CAC', 'CAE'), ('OAB', 'CAA', 'CAC', 'OAD'),
        ('OAD', 'CAC', 'CAA', 'OAB'), ('OAD', 'CAC', 'CAE', 'OAF'),
        ('OAF', 'CAE', 'CAC', 'CAA'), ('OAF', 'CAE', 'CAC', 'OAD')},
    "cyclohexane.mol2": {
        ('CAA', 'CAB', 'CAC', 'CAF'), ('CAA', 'CAD', 'CAE', 'CAF'),
        ('CAB', 'CAA', 'CAD', 'CAE'), ('CAB', 'CAC', 'CAF', 'CAE'),
        ('CAC', 'CAB', 'CAA', 'CAD'), ('CAC', 'CAF', 'CAE', 'CAD'),
        ('CAD', 'CAA', 'CAB', 'CAC'), ('CAD', 'CAE', 'CAF', 'CAC'),
        ('CAE', 'CAD', 'CAA', 'CAB'), ('CAE', 'CAF', 'CAC', 'CAB'),
        ('CAF', 'CAC', 'CAB', 'CAA'), ('CAF', 'CAE', 'CAD', 'CAA')}
}


RING_RESULTS = {
    "ethanol.mol2": set(),
    "glycerol.mol2": set(),
    "tetramethylammonium.mol2": set(),
    "acetate.mol2": set(),
    "acetonitrile.mol2": set(),
    "acetylcholine.mol2": set(),
    "fatty-acid.mol2": set(),
    "pyrrole.mol2": {('CAA', 'CAD', 'CAE', 'CAC', 'NAB')},
    "adp.mol2": {
        ('C4', 'C5', 'N7', 'C8', 'N9'), ('C2', 'N1', 'C6', 'C5', 'C4', 'N3'),
        ("C1'", "O4'", "C4'", "C3'", "C2'")},
    "cyclohexane.mol2": {('CAA', 'CAD', 'CAE', 'CAF', 'CAC', 'CAB')},
    "naphthalene.mol2": {
        ('CAA', 'CAF', 'CAG', 'CAH', 'CAC', 'CAB'),
        ('CAC', 'CAH', 'CAI', 'CAJ', 'CAE', 'CAD')},
    "anthracene.mol2": {
        ('CAA', 'CAH', 'CAI', 'CAJ', 'CAC', 'CAB'),
        ('CAC', 'CAJ', 'CAK', 'CAL', 'CAE', 'CAD'),
        ('CAE', 'CAL', 'CAM', 'CAN', 'CAG', 'CAF')},
    "1HPX-ligand.mol2": {
        ('C1', 'C2', 'C3', 'C4', 'C5', 'N1'),
        ('C18', 'N4', 'C20', 'S2', 'C19'),
        ('C3', 'C6', 'C7', 'C8', 'C9', 'C4'),
        ('C28', 'C33', 'C32', 'C31', 'C30', 'C29')},
    "1QBS-ligand.mol2": {
        ('C1', 'N7', 'C6', 'C5', 'C4', 'C3', 'N2'),
        ('C31', 'C36', 'C35', 'C34', 'C33', 'C32'),
        ('C61', 'C66', 'C65', 'C64', 'C63', 'C62'),
        ('C71', 'C76', 'C75', 'C74', 'C73', 'C72'),
        ('C21', 'C26', 'C25', 'C24', 'C23', 'C22')},
    "1US0-ligand.mol2": {
        ('C24', 'C27', 'C28', 'C25', 'C29', 'C26'),
        ('C2', 'C4', 'C7', 'C3', 'C6', 'C5')}
}


FORMAL_CHARGE_RESULTS = {
    "1HPX-ligand.mol2": 87*[0],
    "1QBS-ligand.mol2": 80*[0],
    "1US0-ligand.mol2": 22*[0] + [-0.5, -0.5] + 11*[0],
    "acetate.mol2": [-0.5, 0, -0.5] + 4*[0],
    "acetylcholine.mol2": 13*[0] + [1] + 12*[0],
    "adp.mol2": [-1] + 5*[0] + [-1] + 32*[0],
    "anthracene.mol2": 24*[0],
    "acetonitrile.mol2": 6*[0],
    "cyclohexane.mol2": 18*[0],
    "ethanol.mol2": 9*[0],
    "fatty-acid.mol2": [-0.5, 0, -0.5] + 26*[0],
    "glycerol.mol2": 14*[0],
    "naphthalene.mol2": 18*[0],
    "crown-ether.mol2": 42*[0],
    "pyrrole.mol2": 10*[0],
    "tetramethylammonium.mol2": 4*[0] + [1] + 12*[0]
}

PARAMETER_RESULTS = {
    "1HPX-ligand.mol2": [
        {'name': 'C1', 'type': 'C.ar', 'charge': -0.043081773453678196, 'radius': 1.87},
        {'name': 'N1', 'type': 'N.ar', 'charge': -0.35678069534508244, 'radius': 1.4},
        {'name': 'O1', 'type': 'O.3', 'charge': -0.5711988943947174, 'radius': 1.52},
        {'name': 'S1', 'type': 'S.3', 'charge': -0.36230725415046, 'radius': 2.15},
        {'name': 'C2', 'type': 'C.ar', 'charge': -0.07546448002333427, 'radius': 1.87},
        {'name': 'N2', 'type': 'N.am', 'charge': -0.703336840791423, 'radius': 1.4},
        {'name': 'O2', 'type': 'O.3', 'charge': -0.5909676444057169, 'radius': 1.52},
        {'name': 'S2', 'type': 'S.3', 'charge': -0.31326568130416904, 'radius': 2.15},
        {'name': 'C3', 'type': 'C.ar', 'charge': 0.012184036151037315, 'radius': 1.87},
        {'name': 'N3', 'type': 'N.am', 'charge': -0.7139711103762134, 'radius': 1.4},
        {'name': 'O3', 'type': 'O.2', 'charge': -0.2919660371248733, 'radius': 1.52},
        {'name': 'C4', 'type': 'C.ar', 'charge': -0.024891112570323084, 'radius': 1.87},
        {'name': 'N4', 'type': 'N.am', 'charge': -0.7120419698971743, 'radius': 1.4},
        {'name': 'O4', 'type': 'O.2', 'charge': -0.2689251910425875, 'radius': 1.52},
        {'name': 'C5', 'type': 'C.ar', 'charge': -0.02721768449096584, 'radius': 1.87},
        {'name': 'N5', 'type': 'N.am', 'charge': -0.7179288700589408, 'radius': 1.4},
        {'name': 'O5', 'type': 'O.2', 'charge': -0.2884010361503686, 'radius': 1.52},
        {'name': 'C6', 'type': 'C.ar', 'charge': 0.0753432557874654, 'radius': 1.87},
        {'name': 'O6', 'type': 'O.2', 'charge': -0.2912545916584642, 'radius': 1.52},
        {'name': 'C7', 'type': 'C.ar', 'charge': -0.06673754373256466, 'radius': 1.87},
        {'name': 'C8', 'type': 'C.ar', 'charge': -0.11391059914410395, 'radius': 1.87},
        {'name': 'C9', 'type': 'C.ar', 'charge': -0.10324637080138911, 'radius': 1.87},
        {'name': 'C10', 'type': 'C.3', 'charge': 0.0955779782243598, 'radius': 1.87},
        {'name': 'C11', 'type': 'C.2', 'charge': 0.13325937240601735, 'radius': 1.87},
        {'name': 'C12', 'type': 'C.3', 'charge': -0.007454479991213576, 'radius': 1.87},
        {'name': 'C13', 'type': 'C.2', 'charge': 0.1300074666489752, 'radius': 1.87},
        {'name': 'C14', 'type': 'C.3', 'charge': 0.03316079200653884, 'radius': 1.87},
        {'name': 'C15', 'type': 'C.3', 'charge': 0.1162788489650129, 'radius': 1.87},
        {'name': 'C16', 'type': 'C.3', 'charge': -0.05012048448800629, 'radius': 1.87},
        {'name': 'C17', 'type': 'C.2', 'charge': 0.17629988149001455, 'radius': 1.87},
        {'name': 'C18', 'type': 'C.3', 'charge': 0.1273124481017021, 'radius': 1.87},
        {'name': 'C19', 'type': 'C.3', 'charge': 0.009718364614545697, 'radius': 1.87},
        {'name': 'C20', 'type': 'C.3', 'charge': 0.05373224349483613, 'radius': 1.87},
        {'name': 'C21', 'type': 'C.2', 'charge': 0.14236781888812639, 'radius': 1.87},
        {'name': 'C22', 'type': 'C.3', 'charge': -0.018858356195459093, 'radius': 1.87},
        {'name': 'C23', 'type': 'C.3', 'charge': -0.08872387572707603, 'radius': 1.87},
        {'name': 'C24', 'type': 'C.3', 'charge': -0.08872387572707603, 'radius': 1.87},
        {'name': 'C25', 'type': 'C.3', 'charge': -0.08872387572707603, 'radius': 1.87},
        {'name': 'C26', 'type': 'C.3', 'charge': 0.10593153852032608, 'radius': 1.87},
        {'name': 'C27', 'type': 'C.3', 'charge': -0.05782750620937734, 'radius': 1.87},
        {'name': 'C28', 'type': 'C.ar', 'charge': -0.09940049289330599, 'radius': 1.87},
        {'name': 'C29', 'type': 'C.ar', 'charge': -0.11788247675515531, 'radius': 1.87},
        {'name': 'C30', 'type': 'C.ar', 'charge': -0.12669321002628098, 'radius': 1.87},
        {'name': 'C31', 'type': 'C.ar', 'charge': -0.12840215383108972, 'radius': 1.87},
        {'name': 'C32', 'type': 'C.ar', 'charge': -0.12669321002628098, 'radius': 1.87},
        {'name': 'C33', 'type': 'C.ar', 'charge': -0.11788247675515531, 'radius': 1.87},
        {'name': 'HN2', 'type': 'H', 'charge': 0.47365062709293504, 'radius': 1.1},
        {'name': 'HN3', 'type': 'H', 'charge': 0.46813799183459115, 'radius': 1.1},
        {'name': 'HN5', 'type': 'H', 'charge': 0.4699450251195792, 'radius': 1.1},
        {'name': 'HO2', 'type': 'H', 'charge': 0.4135083335659837, 'radius': 1.1},
        {'name':'H1', 'type': 'H', 'charge': 0.1930651515377243, 'radius': 1.1},
        {'name': 'H2', 'type': 'H', 'charge': 0.14930498376978826, 'radius': 1.1},
        {'name': 'H5', 'type': 'H', 'charge': 0.2004887586723136, 'radius': 1.1},
        {'name': 'H7', 'type': 'H', 'charge': 0.1568207646303434, 'radius': 1.1},
        {'name': 'H8', 'type': 'H', 'charge': 0.13234810374569977, 'radius': 1.1},
        {'name': 'H9', 'type': 'H', 'charge': 0.13832988708343302, 'radius': 1.1},
        {'name': '1H10', 'type': 'H', 'charge': 0.2090610332096663, 'radius': 1.1},
        {'name': '2H10', 'type': 'H', 'charge': 0.2090610332096663, 'radius': 1.1},
        {'name': '1H12', 'type': 'H', 'charge': 0.12111462041395545, 'radius': 1.1},
        {'name': '2H12', 'type': 'H', 'charge': 0.12111462041395545, 'radius': 1.1},
        {'name': 'H14', 'type': 'H', 'charge': 0.1675599590015787, 'radius': 1.1},
        {'name': 'H15', 'type': 'H', 'charge': 0.22760838606623204, 'radius': 1.1},
        {'name': '1H16', 'type': 'H', 'charge': 0.0852867334715187, 'radius': 1.1},
        {'name': '2H16', 'type': 'H', 'charge': 0.0852867334715187, 'radius': 1.1},
        {'name': 'H18', 'type': 'H', 'charge': 0.24317031751195953, 'radius': 1.1},
        {'name': '1H19', 'type': 'H', 'charge': 0.12776560931027464, 'radius': 1.1},
        {'name': '2H19', 'type': 'H', 'charge': 0.12776560931027464, 'radius': 1.1},
        {'name': '1H20', 'type': 'H', 'charge': 0.19565330098691133, 'radius': 1.1},
        {'name': '2H20', 'type': 'H', 'charge': 0.19565330098691133, 'radius': 1.1},
        {'name': '1H23', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '2H23', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '3H23', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '1H24', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '2H24', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '3H24', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '1H25', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '2H25', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': '3H25', 'type': 'H', 'charge': 0.05671902293773316, 'radius': 1.1},
        {'name': 'H26', 'type': 'H', 'charge': 0.21276929701184144, 'radius': 1.1},
        {'name': '1H27', 'type': 'H', 'charge': 0.0838296767957033, 'radius': 1.1},
        {'name': '2H27', 'type': 'H', 'charge': 0.0838296767957033, 'radius': 1.1},
        {'name': '3H27', 'type': 'H', 'charge': 0.0838296767957033, 'radius': 1.1},
        {'name': 'H29', 'type': 'H', 'charge': 0.1344214537548114, 'radius': 1.1},
        {'name': 'H30', 'type': 'H', 'charge': 0.12944135663694809, 'radius': 1.1},
        {'name': 'H31', 'type': 'H', 'charge': 0.12895177093126134, 'radius': 1.1},
        {'name': 'H32', 'type': 'H', 'charge': 0.12944135663694809, 'radius': 1.1},
        {'name': 'H33', 'type': 'H', 'charge': 0.1344214537548114, 'radius': 1.1}],
    "1QBS-ligand.mol2": [
        {'name': 'C1', 'type': 'C.2', 'charge': 0.2819290256115998, 'radius': 1.87},
        {'name': 'C3', 'type': 'C.3', 'charge': 0.044938629062860544, 'radius': 1.87},
        {'name': 'C4', 'type': 'C.3', 'charge': 0.029905546428555488, 'radius': 1.87},
        {'name': 'C5', 'type': 'C.3', 'charge': 0.029905546428555488, 'radius': 1.87},
        {'name': 'C6', 'type': 'C.3', 'charge': 0.044938629062860544, 'radius': 1.87},
        {'name': 'C20', 'type': 'C.3', 'charge': 0.02388740859601932, 'radius': 1.87},
        {'name': 'C21', 'type': 'C.ar', 'charge': -0.06923087776665914, 'radius': 1.87},
        {'name': 'C22', 'type': 'C.ar', 'charge': -0.10856468032765192, 'radius': 1.87},
        {'name': 'C23', 'type': 'C.ar', 'charge': -0.11036338907520785, 'radius': 1.87},
        {'name': 'C24', 'type': 'C.ar', 'charge': -0.08244776383718133, 'radius': 1.87},
        {'name': 'C25', 'type': 'C.ar', 'charge': -0.11036338907520785, 'radius': 1.87},
        {'name': 'C26', 'type': 'C.ar', 'charge': -0.10856468032765192, 'radius': 1.87},
        {'name': 'C27', 'type': 'C.3', 'charge': -0.021297911008685094, 'radius': 1.87},
        {'name': 'C30', 'type': 'C.3', 'charge': -0.04323885537049762, 'radius': 1.87},
        {'name': 'C31', 'type': 'C.ar', 'charge': -0.09772541979676261, 'radius': 1.87},
        {'name': 'C32', 'type': 'C.ar', 'charge': -0.11774626937995367, 'radius': 1.87},
        {'name': 'C33', 'type': 'C.ar', 'charge': -0.12668933876013122, 'radius': 1.87},
        {'name': 'C34', 'type': 'C.ar', 'charge': -0.12840215383108972, 'radius': 1.87},
        {'name': 'C35', 'type': 'C.ar', 'charge': -0.12668933876013122, 'radius': 1.87},
        {'name': 'C36', 'type': 'C.ar', 'charge': -0.11774626937995367, 'radius': 1.87},
        {'name': 'C60', 'type': 'C.3', 'charge': -0.04323885537049762, 'radius': 1.87},
        {'name': 'C61', 'type': 'C.ar', 'charge': -0.09772541979676261, 'radius': 1.87},
        {'name': 'C62', 'type': 'C.ar', 'charge': -0.11774626937995367, 'radius': 1.87},
        {'name': 'C63', 'type': 'C.ar', 'charge': -0.12668933876013122, 'radius': 1.87},
        {'name': 'C64', 'type': 'C.ar', 'charge': -0.12840215383108972, 'radius': 1.87},
        {'name': 'C65', 'type': 'C.ar', 'charge': -0.12668933876013122, 'radius': 1.87},
        {'name': 'C66', 'type': 'C.ar', 'charge': -0.11774626937995367, 'radius': 1.87},
        {'name': 'C70', 'type': 'C.3', 'charge': 0.02388740859601932, 'radius': 1.87},
        {'name': 'C71', 'type': 'C.ar', 'charge': -0.06923087776665914, 'radius': 1.87},
        {'name': 'C72', 'type': 'C.ar', 'charge': -0.10856468032765192, 'radius': 1.87},
        {'name': 'C73', 'type': 'C.ar', 'charge': -0.11036338907520785, 'radius': 1.87},
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        {'name': 'HAF', 'type': 'H', 'charge': 0.4011444965310452, 'radius': 1.1}],
    "fatty-acid.mol2": [
        {'name': 'OAA', 'type': 'O.co2', 'charge': -0.6905415761361866, 'radius': 1.76},
        {'name': 'CAB', 'type': 'C.2', 'charge': 0.09491530638614049, 'radius': 1.87},
        {'name': 'OAL', 'type': 'O.co2', 'charge': -0.6905415761361866, 'radius': 1.76},
        {'name': 'CAC', 'type': 'C.3', 'charge': 0.012573264939255872, 'radius': 1.87},
        {'name': 'HAC', 'type': 'H', 'charge': 0.11848768797200306, 'radius': 1.1},
        {'name': 'HAD', 'type': 'H', 'charge': 0.11848768797200306, 'radius': 1.1},
        {'name': 'CAD', 'type': 'C.3', 'charge': -0.07742980670292797, 'radius': 1.87},
        {'name': 'HAE', 'type': 'H', 'charge': 0.06140059278092227, 'radius': 1.1},
        {'name': 'HAF', 'type': 'H', 'charge': 0.06140059278092227, 'radius': 1.1},
        {'name': 'CAE', 'type': 'C.3', 'charge': -0.076959643935905, 'radius': 1.87},
        {'name': 'HAG', 'type': 'H', 'charge': 0.07285165771612633, 'radius': 1.1},
        {'name': 'HAH', 'type': 'H', 'charge': 0.07285165771612633, 'radius': 1.1},
        {'name': 'CAF', 'type': 'C.2', 'charge': -0.24236491728150775, 'radius': 1.87},
        {'name': 'HAI', 'type': 'H', 'charge': 0.16485599597989423, 'radius': 1.1},
        {'name': 'CAG', 'type': 'C.2', 'charge': -0.2426026937449157, 'radius': 1.87},
        {'name': 'HAJ', 'type': 'H', 'charge': 0.1648388876026803, 'radius': 1.1},
        {'name': 'CAH', 'type': 'C.3', 'charge': -0.07965667787077134, 'radius': 1.87},
        {'name': 'HAK', 'type': 'H', 'charge': 0.07232360507910963, 'radius': 1.1},
        {'name': 'HAL', 'type': 'H', 'charge': 0.07232360507910963, 'radius': 1.1},
        {'name': 'CAI', 'type': 'C.3', 'charge': -0.09862724378017657, 'radius': 1.87},
        {'name': 'HAM', 'type': 'H', 'charge': 0.05403847507524275, 'radius': 1.1},
        {'name': 'HAN', 'type': 'H', 'charge': 0.05403847507524275, 'radius': 1.1},
        {'name': 'CAJ', 'type': 'C.3', 'charge': -0.10608184708836539, 'radius': 1.87},
        {'name': 'HAO', 'type': 'H', 'charge': 0.04966180988232633, 'radius': 1.1},
        {'name': 'HAP', 'type': 'H', 'charge': 0.04966180988232633, 'radius': 1.1},
        {'name': 'CAK', 'type': 'C.3', 'charge': -0.11173869603286389, 'radius': 1.87},
        {'name': 'HAR', 'type': 'H', 'charge': 0.04061118893012504, 'radius': 1.1},
        {'name': 'HAS', 'type': 'H', 'charge': 0.04061118893012504, 'radius': 1.1},
        {'name': 'HAQ', 'type': 'H', 'charge': 0.04061118893012504, 'radius': 1.1}],
    "glycerol.mol2": [
        {'name': 'OAB', 'type': 'O.3', 'charge': -0.6193219106971865, 'radius': 1.52},
        {'name': 'HAG', 'type': 'H', 'charge': 0.4033320347133161, 'radius': 1.1},
        {'name': 'CAA', 'type': 'C.3', 'charge': -0.025227212803925057, 'radius': 1.87},
        {'name': 'HAA', 'type': 'H', 'charge': 0.1316040991547254, 'radius': 1.1},
        {'name': 'HAB', 'type': 'H', 'charge': 0.1316040991547254, 'radius': 1.1},
        {'name': 'CAC', 'type': 'C.3', 'charge': -0.00300604112002907, 'radius': 1.87},
        {'name': 'HAC', 'type': 'H', 'charge': 0.16288785945019288, 'radius': 1.1},
        {'name': 'OAD', 'type': 'O.3', 'charge': -0.6115908338990877, 'radius': 1.52},
        {'name': 'HAD', 'type': 'H', 'charge': 0.4077267965256133, 'radius': 1.1},
        {'name': 'CAE', 'type': 'C.3', 'charge': -0.025227212803925054, 'radius': 1.87},
        {'name': 'HAE', 'type': 'H', 'charge': 0.1316040991547254, 'radius': 1.1},
        {'name': 'HAF', 'type': 'H', 'charge': 0.1316040991547254, 'radius': 1.1},
        {'name': 'OAF', 'type': 'O.3', 'charge': -0.6193219106971865, 'radius': 1.52},
        {'name': 'HAH', 'type': 'H', 'charge': 0.4033320347133161, 'radius': 1.1}],
    "naphthalene.mol2": [
        {'name': 'CAB', 'type': 'C.ar', 'charge': -0.10985826436427909, 'radius': 1.87},
        {'name': 'HAB', 'type': 'H', 'charge': 0.13714843913419308, 'radius': 1.1},
        {'name': 'CAC', 'type': 'C.ar', 'charge': -0.06352790423000582, 'radius': 1.87},
        {'name': 'CAD', 'type': 'C.ar', 'charge': -0.10985826436427909, 'radius': 1.87},
        {'name': 'HAD', 'type': 'H', 'charge': 0.13714843913419308, 'radius': 1.1},
        {'name': 'CAE', 'type': 'C.ar', 'charge': -0.12522022371734542, 'radius': 1.87},
        {'name': 'HAE', 'type': 'H', 'charge': 0.1296940010624343, 'radius': 1.1},
        {'name': 'CAJ', 'type': 'C.ar', 'charge': -0.12522022371734542, 'radius': 1.87},
        {'name': 'HAJ', 'type': 'H', 'charge': 0.1296940010624343, 'radius': 1.1},
        {'name': 'CAI', 'type': 'C.ar', 'charge': -0.10985826436427909, 'radius': 1.87},
        {'name': 'HAI', 'type': 'H', 'charge': 0.13714843913419308, 'radius': 1.1},
        {'name': 'CAH', 'type': 'C.ar', 'charge': -0.06352790423000582, 'radius': 1.87},
        {'name': 'CAG', 'type': 'C.ar', 'charge': -0.10985826436427909, 'radius': 1.87},
        {'name': 'HAG', 'type': 'H', 'charge': 0.13714843913419308, 'radius': 1.1},
        {'name': 'CAF', 'type': 'C.ar', 'charge': -0.12522022371734542, 'radius': 1.87},
        {'name': 'HAF', 'type': 'H', 'charge': 0.1296940010624343, 'radius': 1.1},
        {'name': 'CAA', 'type': 'C.ar', 'charge': -0.12522022371734542, 'radius': 1.87},
        {'name': 'HAA', 'type': 'H', 'charge': 0.1296940010624343, 'radius': 1.1}],
    "pyrrole.mol2": [
        {'name': 'CAE', 'type': 'C.3', 'charge': -0.02725132001441914, 'radius': 1.87},
        {'name': 'HAE', 'type': 'H', 'charge': 0.104834463409739, 'radius': 1.1},
        {'name': 'HAF', 'type': 'H', 'charge': 0.104834463409739, 'radius': 1.1},
        {'name': 'CAD', 'type': 'C.2', 'charge': -0.19753848158167037, 'radius': 1.87},
        {'name': 'HAD', 'type': 'H', 'charge': 0.18534981863154645, 'radius': 1.1},
        {'name': 'CAA', 'type': 'C.2', 'charge': -0.1112561716335608, 'radius': 1.87},
        {'name': 'HAA', 'type': 'H', 'charge': 0.2699321111667989, 'radius': 1.1},
        {'name': 'NAB', 'type': 'N.2', 'charge': -0.44475473234270757, 'radius': 1.4},
        {'name': 'CAC', 'type': 'C.2', 'charge': -0.13358085588726296, 'radius': 1.87},
        {'name': 'HAC', 'type': 'H', 'charge': 0.24943070484179752, 'radius': 1.1}],
    "tetramethylammonium.mol2": [
        {'name': 'CAA', 'type': 'C.3', 'charge': 0.013840200623221964, 'radius': 1.87},
        {'name': 'HAA', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAB', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAC', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'NAC', 'type': 'N.3', 'charge': -0.6151122886819584, 'radius': 1.4},
        {'name': 'CAB', 'type': 'C.3', 'charge': 0.013840200623221978, 'radius': 1.87},
        {'name': 'HAE', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAF', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAD', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'CAE', 'type': 'C.3', 'charge': 0.013840200623221978, 'radius': 1.87},
        {'name': 'HAK', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAL', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAJ', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'CAD', 'type': 'C.3', 'charge': 0.013840200623221978, 'radius': 1.87},
        {'name': 'HAH', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAI', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1},
        {'name': 'HAG', 'type': 'H', 'charge': 0.12997929051575582, 'radius': 1.1}]
}

Expected results for ligand tests