CoryKornowicz

## neb.py
from __future__ import division
import numpy  as np
import IPython as ip
import matplotlib.pyplot as pp
import warnings
from collections import namedtuple
import scipy.optimize

#symbolic algebra
import theano

## KdtodG.py
import math

# deltaG = -RT*ln(Kd)

def Kd_to_dG(Kd):
	Kd = float(Kd)
  	#           R      T
	dG = -0.0019872036*298*math.log(Kd)
	print('{} Kcal/mol'.format(round(dG, 2)))


## 2D-SCS-Testing.ipynb

      
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                CoryKornowicz
                / 2D-SCS-Testing.ipynb
            
            
              Created
              February 7, 2022 03:39
            
          
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	from __future__ import division
	import numpy as np
	import IPython as ip
	import matplotlib.pyplot as pp
	import warnings
	from collections import namedtuple
	import scipy.optimize

	#symbolic algebra
	import theano
	import math

	# deltaG = -RT*ln(Kd)

	def Kd_to_dG(Kd):
	Kd = float(Kd)
	# R T
	dG = -0.0019872036298math.log(Kd)
	print('{} Kcal/mol'.format(round(dG, 2)))