From the previous exercise, take the following table:

Table 1 with fingerprints:

Table 1

                                                    -OH

                                                       -Cl

                                                          -NO[2]

                                                                -CH[3]

                                                                      -COOH

2,4,6-trinitrophenol

                                                                      1

                                                                                                   0

                                                                                                    0

                                                                                                     1

                                                                                                        0

                                                                                                           1

                                                                                                                 0

                                                                                                                       0

2,3-dinitrophenol

                                                                      1

                                                                                                   0

                                                                                                    0

                                                                                                     1

                                                                                                        0

                                                                                                           1

                                                                                                                 0

                                                                                                                       0

3-hydroxybenzaldehyd

                                                                      1

                                                                                                   0

                                                                                                    0

                                                                                                     1

                                                                                                        0

                                                                                                           0

                                                                                                                 0

                                                                                                                       0

2,4,6-trimethylphenol

                                                                      1

                                                                                                   0

                                                                                                    0

                                                                                                     1

                                                                                                        0

                                                                                                           0

                                                                                                                 1

                                                                                                                       0


a)       Count Tanimoto coefficient for pairs:

·         2,4,6-trinitrofenol and 2,3-dinitrofenol:

·         2,4,6-trinitrofenol and 3-hydroxybenzaldehyd:

b)      Fill values of Tanimoto coefficient into the table:

Table 2

2,4,6-trinitrophenol

2,3-dinitrophenol

3-hydroxy-benzaldehyd

2,4,6-trimethylphenol

2,4,6-trinitrophenol





2,3-dinitrophenol





3-hydroxybenzaldehyd





2,4,6-trimethylphenol






c)       Which pair(s) have the Tanimoto coefficient the lowest and the highest?

d)      Count the Cosine coefficient for the pairs:

·         2,4,6-trimethylphenol and 2,3-dinitrophenol:

·         2,4,6-trimethylphenol and 3-hydroxybenzaldehyd:

e)      Count (binarny) Euclid distance for pairs:

·         2,4,6-trinitrophenol and 2,3-dinitrophenol:

·         2,4,6-trinitrophenol and 3-hydroxybenzaldehyd:


1.       Do consensus fingerprints for fingerprints from Table 1 (use OR):

Table 1

                                                -NO[2]

                                                      -OH

                                                      -COOH

                                                           -Cl

                                                           -CH[3]

2,4,6-trinitrophenol





2,3-dinitrophenol





3-hydroxybenzaldehyd





2,4,6-trimethylphenol









2.       Use the charges on atoms O and H from the previous exercise:

Table with charges:

Table 3

                     Charge on O (from OH skupiny)

                                                     Charge from H (from OH skupiny)

2,4,6-trinitrophenol

                                                                   -0,5690

                                                                                                   0,5670

2,3-dinitrophenol

                                                                   -0,6110

                                                                                                   0,4640

3-hydroxybenzaldehyd

                                                                   -0,6910

                                                                                                   0,4060

2,4,6-trimethylphenol

                                                                   -0,7140

                                                                                                   0,3670


a)       Create a descriptor space graph in Excel, specifically: Put a charge on the x-axis at O, a
charge on the y-axis at H. Show a graph that shows the X and Y points.

Note: If you are not familiar with Excel, do the following: Copy the above table into Excel. Label
the values of the hubs. Put "Insert" and select "Charts" and select the X,Y chart.


b)      Count the Euclid distance:

·         2,4,6-trinitrophenol and 2,3-dinitrophenol:

·         2,4,6-trinitrophenol and 3-hydroxybenzaldehyd:

b)      Which pair has the biggest Euclid distance?

c)       Which pair has the lowest Euclid distance?

d)      Which Euclid distance is more informative? Binary or with real numbers?