From 18cdbeb65c5d2f32f484e7721b69bfcc43d31e1b Mon Sep 17 00:00:00 2001
From: Sebastian <32533387+Tjmcawesome@users.noreply.github.com>
Date: Wed, 5 Aug 2020 11:39:59 +0200
Subject: [PATCH 1/4] Update DelG_to_Kd_converter.py

Added scientific notation as the output format
---
 DelG_to_Kd_converter.py | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/DelG_to_Kd_converter.py b/DelG_to_Kd_converter.py
index 92c4695..5ad6636 100644
--- a/DelG_to_Kd_converter.py
+++ b/DelG_to_Kd_converter.py
@@ -6,9 +6,10 @@
 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
+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
 # 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.

From fbff4caa0e417acbc2432e08b907c2e48dbec3e0 Mon Sep 17 00:00:00 2001
From: Tjmcawesome <32533387+Tjmcawesome@users.noreply.github.com>
Date: Wed, 5 Aug 2020 11:54:19 +0200
Subject: [PATCH 2/4] Update DelG_to_Kd_converter.py

---
 DelG_to_Kd_converter.py | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/DelG_to_Kd_converter.py b/DelG_to_Kd_converter.py
index 5ad6636..e4a1091 100644
--- a/DelG_to_Kd_converter.py
+++ b/DelG_to_Kd_converter.py
@@ -1,6 +1,6 @@
 #!/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
@@ -9,7 +9,10 @@
 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
+<<<<<<< Updated upstream
 
+=======
+>>>>>>> Stashed changes
 
-# 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.

From c3c3f8419cc7da6eda5b653d705fc2dc17b6ff33 Mon Sep 17 00:00:00 2001
From: Tjmcawesome <32533387+Tjmcawesome@users.noreply.github.com>
Date: Wed, 5 Aug 2020 12:30:33 +0200
Subject: [PATCH 3/4] Update DelG_to_Kd_converter.py

---
 DelG_to_Kd_converter.py | 13 ++++++-------
 1 file changed, 6 insertions(+), 7 deletions(-)

diff --git a/DelG_to_Kd_converter.py b/DelG_to_Kd_converter.py
index e4a1091..4964f96 100644
--- a/DelG_to_Kd_converter.py
+++ b/DelG_to_Kd_converter.py
@@ -3,16 +3,15 @@
 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
+R = 1.9872 #cal/K.mol
+T = 310 #in degrees Kelvin
+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
-<<<<<<< Updated upstream
-
-=======
->>>>>>> Stashed changes
 
 # 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

From b4e56c22638440eadb97ba99051f637e87ed7916 Mon Sep 17 00:00:00 2001
From: Tjmcawesome <32533387+Tjmcawesome@users.noreply.github.com>
Date: Thu, 6 Aug 2020 12:27:59 +0200
Subject: [PATCH 4/4] Updates to usability

---
 DelG_to_Kd_converter.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/DelG_to_Kd_converter.py b/DelG_to_Kd_converter.py
index 4964f96..19a8b7a 100644
--- a/DelG_to_Kd_converter.py
+++ b/DelG_to_Kd_converter.py
@@ -4,7 +4,7 @@
 
 delg = float(input("What is your DelG in kcal/mol?" ))
 R = 1.9872 #cal/K.mol
-T = 310 #in degrees Kelvin
+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