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Update DelG_to_Kd_converter.py #1

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18cdbeb
Update DelG_to_Kd_converter.py
smoes-prime Aug 5, 2020
fbff4ca
Update DelG_to_Kd_converter.py
smoes-prime Aug 5, 2020
c3c3f84
Update DelG_to_Kd_converter.py
smoes-prime Aug 5, 2020
b4e56c2
Updates to usability
smoes-prime Aug 6, 2020
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19 changes: 11 additions & 8 deletions DelG_to_Kd_converter.py
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Original file line number Diff line number Diff line change
@@ -1,14 +1,17 @@
#!/usr/bin/python

import math # This will import math module
import math # This will import math module

delg = float(input("What is your DelG in kcal/mol?" ))
Kd_value = math.exp((delg*1000)/(1.98*298.15)) # this will calculate the dissociation constant from the Gibbs free energy of binding
Kd_value1 = (math.exp((delg*1000)/(1.98*298.15)))*1000000 # this will calculate the dissociation constant from the Gibbs free energy of binding
Kd_value2 = (math.exp((delg*1000)/(1.98*298.15)))*1000000000 # this will calculate the dissociation constant from the Gibbs free energy of binding
print("Kd =", Kd_value, "M") # this will print out the results in M
print("Kd =", Kd_value1, "microM") # this will print out the results in microM
print("Kd =", Kd_value2, "nM") # this will print out the results in nM
R = 1.9872 #cal/K.mol
T = 298.18 #in degrees Kelvin - Body temperature
Kd_value = math.exp((-delg*1000)/(R*T)) # this will calculate the dissociation constant from the Gibbs free energy of binding
Kd_value1 = (math.exp((-delg*1000)/(R*T)))*1000000 # this will calculate the dissociation constant from the Gibbs free energy of binding
Kd_value2 = (math.exp((-delg*1000)/(R*T)))*1000000000 # this will calculate the dissociation constant from the Gibbs free energy of binding
print("Kd =", "{:e}".format(Kd_value), "M") # this will print out the results in M
print("Kd =", "{:e}".format(Kd_value1), "microM") # this will print out the results in microM
print("Kd =", "{:e}".format(Kd_value2), "nM") # this will print out the results in nM

# to run the script use this command: python DelG_to_Kd_converter.py
# to run the script in terminal use this command: python DelG_to_Kd_converter.py
# if you are using this script, please cite: Shityakov, S.; Broscheit, J.; Forster, C., alpha-Cyclodextrin dimer complexes of dopamine and levodopa derivatives to assess drug delivery to the central nervous system: ADME and molecular docking studies. Int J Nanomedicine 2012, 7, 3211-9.
# edited by Sebastian Moes