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UNIT_KCAL = 'kcal/mol' |
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UNIT_EV = 'ev' |
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SUPPORTED_UNITS = ['kcal/mol', 'ev'] |
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FORM_TYPE_RANDOM = 'random' |
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FORM_TYPE_SUPERIMPOSE = 'superimposed' |
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FORM_TYPE_DISTANCE = 'distance-minimization' |
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FORMATIONTYPES = ['random', 'superimposed', 'distance-minimiza... |
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DISTANCE = 'distance' |
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INTERNAL = 'internal' |
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CARTESIAN = 'cartesian' |
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INTERPOLATION_CHOICES = ['distance', 'internal', 'cartesian'] |
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COMPARISON_HEAVY_ONLY = 'heavy_only' |
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COMPARISON_CONFORMERS_ONLY = 'conformers_only' |
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COMPARISON_FULL_RMSD = 'full_rmsd' |
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STRUCTURE_COMPARISON_CHOICES = ['heavy_only', 'conformers_only... |
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IRC_TYPE_FULL = 'full_irc' |
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IRC_TYPE_THREE_POINT = 'three_point_irc' |
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IRC_TYPE_SKIP_IRC = 'skip_irc' |
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IRC_TYPE_CHOICES = ['full_irc', 'three_point_irc', 'skip_irc'] |
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JOB_TYPE_FULL = 'full' |
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JOB_TYPE_COMPLEX_FORMATION_ONLY = 'complex_formation_only' |
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JOB_TYPE_REACTION_PATH_ONLY = 'path_only' |
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JOB_TYPE_TEST_RENUMBERING = 'test_renumbering' |
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JOB_TYPE_CHOICES = ['full', 'complex_formation_only', 'path_on... |
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__package__ = None
hash(x)
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