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doc = ' some constants used in AutoTS ' |
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VERSION = '2017-1' |
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PRODUCT_NAME = 'AutoTS' |
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COLOR = 'i_m_color' |
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JAGUAR_INPUT_FILE = 's_j_Jaguar_input_file' |
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JAGUAR_OUTPUT_FILE = 's_j_Jaguar_output_file' |
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JAGUAR_VIB_FILE = 's_j_Jaguar_vib_file' |
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BOND_ACTIVE = 'b_j_reaction_bond_active' |
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BOND_ORDER_ACTIVE = 'b_j_reaction_bond_order_active' |
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DUMMY_ATOM = 'b_j_dummy_atom' |
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REACTANT = 'b_j_reaction_reactant' |
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PRODUCT = 'b_j_reaction_product' |
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TS = 'b_j_reaction_transition_state' |
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SUPERSYSTEM_INDEX = 'i_m_supersystem_index' |
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CHARGE = 'i_j_reaction_charge' |
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MULTIPLICITY = 'i_j_reaction_multiplicity' |
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RENUMBERED = 'b_j_reaction_renumbered' |
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CATEGORY_ORDER_1 = 's_j_reaction_category_1' |
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CATEGORY_ORDER_2 = 's_j_reaction_category_2' |
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CATEGORY_ORDER_3 = 's_j_reaction_category_3' |
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MIN_CATEGORY_ORDER = 1
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MAX_CATEGORY_ORDER = 3
hash(x)
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CATEGORY_KEYS = ['s_j_reaction_category_1', 's_j_reaction_cate... |
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TS_TEMPLATE_DATASET_FILE = 'REACTIQ_TEMPlATE_FILE' |
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PI = 3.14159265359
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EV = 27.211385
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KCAL = 627.509469
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KJOULE = 2625.4996183
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BOHR = 0.52917721092
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CIRCLE_DEGREE = 360.0
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CIRCLE_RADIAN = 6.28318530718
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DEGREE = 57.2957795131
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BOLTZ = 3.116815e-06
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TEMPERATURE = 289.15
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HYDROGEN_REPLACEMENTS = [3, 9, 11, 17, 19, 35, 37, 53, 55, 85] |
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PROPERTY_KEY_CHARGE = 'i_m_Molecular_charge' |
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PROPERTY_KEY_MULT = 'i_m_Spin_multiplicity' |
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PROPERTY_KEY_TITLE = 's_m_title' |
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PROPERTY_KEY_ENTRY = 's_m_entry_name' |
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PROPERTY_KEY_CP_TYPE = 's_j_Critical_Point_Type' |
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PROPERTY_KEY_INF_SEP_ENERGY = 'r_j_Inf_Sep_Energy' |
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PROPERTY_KEY_INF_SEP_FREE_ENERGY = 'r_j_Inf_Sep_Free_Energy' |
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PROPERTY_KEY_LOC_ENERGY = 'r_j_LOC_Energy' |
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PROPERTY_KEY_ENERGY = 'r_j_Gas_Phase_Energy' |
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PROPERTY_KEY_GAS_PHASE_ENERGY = 'r_j_Gas_Phase_Energy' |
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PROPERTY_KEY_SOLUTION_PHASE_ENERGY = 'r_j_Solution_Phase_Energy' |
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PROPERTY_KEY_FREE_ENERGY = 'r_j_Total_Free_Energy_at_298.15K_(... |
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PROPERTY_KEY_TRANSITION_FREQUENCY = 'r_j_transition_frequency' |
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PROPERTY_KEY_TRANSITION_VECTOR = 'i_j_transition_vector' |
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PROPERTY_KEY_IRC_REACTANT = 's_j_IRC_Reactant_Hash' |
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PROPERTY_KEY_IRC_PRODUCT = 's_j_IRC_Product_Hash' |
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PROPERTY_KEY_HASH = 's_j_Hash' |
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VDWSCALE = 0.7
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MIMICK_REACTANT = 1
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MIMICK_PRODUCT = 2
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MIMICK_BOTH = 3
hash(x)
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AUTOTS_ATOM_PROPERTIES = ['b_j_dummy_atom', 'i_m_supersystem_i... |
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AUTOTS_BOND_PROPERTIES = ['b_j_reaction_bond_active', 'b_j_rea... |
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AUTOTS_ST_PROPERTIES = ['s_j_Jaguar_input_file', 's_j_Jaguar_o... |
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__package__ = 'schrodinger.application.jaguar' |