4.4.3. Data Spreadsheet

4.4.3. Data Spreadsheet

Each row of the spreadsheet displays a pair of molecules, including names, chemical structures, property values and the change in property value between the two molecules. Any differences in chemical structure between the two molecules will be highlighted, with the convention that atoms and bonds of the first molecule are highlighted red if they are not included in the second molecule, while atoms and bonds of the second molecule are highlighted blue if they are not included in the first molecule. Atoms and bonds colored black are shared by both molecules.

The initial sorting of the spreadsheet is by significance, as explained in the subsection below dealing with sorting.

Among the default spreadsheet columns are the following.

Mismatches is the number of mismatched atoms and bonds between molecules in a pair.

Sim. Score is the Tanimoto similarity between molecules in a pair.

Site Count is the number of distinct molecular sites at which the mismatches occur. Generally speaking, mismatches are considered to belong to the same site if they are within one bond of one another.

Cluster. If the pairs have been clustered, this is the index of the cluster to which the pair belongs. Pair clustering is described elsewhere.