Log file

A Log file is a text file (.txt) that can be created by clicking the upper right button in the Log frame of the 'Status window'. It can be created after each work session, collecting all the information on the performed batch.

 

It contains information like the number of processed molecules, number of rejected molecules for error during calculation, selected descriptor blocks and calculation time. Moreover, a lot of information on the saved output file are collected like the number of selected descriptors and excluded variables, added user-defined variables, and the name of the generated output file. Finally, if descriptors have been excluded during the saving procedure, they will be listed in the Log file, specifying the exclusion criterion, the descriptor symbol and block and sub-block of membership.

 

If more than one saving procedure relative to the same descriptor calculation session is performed, then the information on all the generated output files will be stored in the log file.

 

Example of Dragon Log file:

Calculation

 File 1: Drag42-mod2.mol

   Molecule 1 (Rejected)

     Molecule not loaded - cause: Unrecognized error on line: 0.7854 -0.8229  0.8648 H   0  0  0  0  0

 

 Summary

   42 molecules processed over 42 molecules loaded

   1 molecules not loaded

   0 molecules not calculated

   0 molecules with warnings

   Time elapsed: 0.00.01

 

Save

 Saving file(s) at:

   Date: martedì, 15 giugno 2010

   Time: 8.48.58

 Preliminary excluded descriptors (12)

   Block Ring descriptors: descriptor nR03 excluded (near-constant)

   Block Ring descriptors: descriptor nR04 excluded (near-constant)

   Block Ring descriptors: descriptor nR07 excluded (constant)

   Block Ring descriptors: descriptor nR08 excluded (constant)

   Block Ring descriptors: descriptor nR11 excluded (constant)

   Block Ring descriptors: descriptor nR12 excluded (constant)

   Block Ring descriptors: descriptor D/Dtr03 excluded (near-constant)

   Block Ring descriptors: descriptor D/Dtr04 excluded (near-constant)

   Block Ring descriptors: descriptor D/Dtr07 excluded (constant)

   Block Ring descriptors: descriptor D/Dtr08 excluded (constant)

   Block Ring descriptors: descriptor D/Dtr11 excluded (constant)

   Block Ring descriptors: descriptor D/Dtr12 excluded (constant)

 Saved file(s):

   C:\DATI\Dragon 6\Data\prove\2 - Ring descriptors

   C:\DATI\Dragon 6\Data\prove\5 - Connectivity indices

 Saved descriptors: 57