What this tool does

Structure-data (SD-) files may contain values for various properties saved under each of the records. These are indicated using angled brackets, as in the following extract:

>  <TORSDO>
F 3

>  <SCORE>
-4.9

>  <RMSD_LB>
0.000

>  <RMSD_UB>
0.000

This tool extracts properties for all molecules saved within an input SD-file, using RDKit, and saves them to tabular format.

Input

An SD-file. The properties to be extracted can also be specified, separated with a comma; for example, SCORE,RMSD_LB,RMSD_UB.

If the field is left blank, all properties found in the SD-file will be saved, excluding properties with values that contain newline or tab characters, which would disrupt the tabular format.

Output

Tabular file, where each property is shown in a separate column, with compounds found in the SD-file listed in each row:

Name    RMSD_LB RMSD_UB SCORE
pose1   0.0     0.0     -4.9
pose2   0.118   2.246   -4.9
pose3   2.96    5.795   -4.9
pose4   2.958   5.379   -4.8
pose5   2.763   5.379   -4.5
pose6   3.106   4.85    -4.4
pose7   2.847   5.816   -4.4
pose8   3.964   5.892   -4.3
pose9   3.971   6.363   -4.3