In the fields of computational chemistry and molecular modelling, scoring functions are mathematical functions used to approximately predict the binding affinity between two molecules after they have been docked. Most normally one of the molecules is a small organic compound such as a drug and the second is the drug's biological target such as a protein receptor.

COMING SOON!

```
import numpy as np
""" Here I implemented the scoring functions.
MAE, MSE, RMSE, RMSLE are included.
Those are used for calculating differences between
predicted values and actual values.
Metrics are slightly differentiated. Sometimes squared, rooted,
even log is used.
Using log and roots can be perceived as tools for penalizing big
errors. However, using appropriate metrics depends on the situations,
and types of data
"""
# Mean Absolute Error
def mae(predict, actual):
"""
Examples(rounded for precision):
>>> actual = [1,2,3];predict = [1,4,3]
>>> np.around(mae(predict,actual),decimals = 2)
0.67
>>> actual = [1,1,1];predict = [1,1,1]
>>> mae(predict,actual)
0.0
"""
predict = np.array(predict)
actual = np.array(actual)
difference = abs(predict - actual)
score = difference.mean()
return score
# Mean Squared Error
def mse(predict, actual):
"""
Examples(rounded for precision):
>>> actual = [1,2,3];predict = [1,4,3]
>>> np.around(mse(predict,actual),decimals = 2)
1.33
>>> actual = [1,1,1];predict = [1,1,1]
>>> mse(predict,actual)
0.0
"""
predict = np.array(predict)
actual = np.array(actual)
difference = predict - actual
square_diff = np.square(difference)
score = square_diff.mean()
return score
# Root Mean Squared Error
def rmse(predict, actual):
"""
Examples(rounded for precision):
>>> actual = [1,2,3];predict = [1,4,3]
>>> np.around(rmse(predict,actual),decimals = 2)
1.15
>>> actual = [1,1,1];predict = [1,1,1]
>>> rmse(predict,actual)
0.0
"""
predict = np.array(predict)
actual = np.array(actual)
difference = predict - actual
square_diff = np.square(difference)
mean_square_diff = square_diff.mean()
score = np.sqrt(mean_square_diff)
return score
# Root Mean Square Logarithmic Error
def rmsle(predict, actual):
"""
Examples(rounded for precision):
>>> actual = [10,10,30];predict = [10,2,30]
>>> np.around(rmsle(predict,actual),decimals = 2)
0.75
>>> actual = [1,1,1];predict = [1,1,1]
>>> rmsle(predict,actual)
0.0
"""
predict = np.array(predict)
actual = np.array(actual)
log_predict = np.log(predict + 1)
log_actual = np.log(actual + 1)
difference = log_predict - log_actual
square_diff = np.square(difference)
mean_square_diff = square_diff.mean()
score = np.sqrt(mean_square_diff)
return score
# Mean Bias Deviation
def mbd(predict, actual):
"""
This value is Negative, if the model underpredicts,
positive, if it overpredicts.
Example(rounded for precision):
Here the model overpredicts
>>> actual = [1,2,3];predict = [2,3,4]
>>> np.around(mbd(predict,actual),decimals = 2)
50.0
Here the model underpredicts
>>> actual = [1,2,3];predict = [0,1,1]
>>> np.around(mbd(predict,actual),decimals = 2)
-66.67
"""
predict = np.array(predict)
actual = np.array(actual)
difference = predict - actual
numerator = np.sum(difference) / len(predict)
denumerator = np.sum(actual) / len(predict)
# print(numerator, denumerator)
score = float(numerator) / denumerator * 100
return score
```