[Open Babel] Question about Conformer Search

[Torsten S. <tor...@un...>]

Dear users of openbabel,

I am trying to generate conformers using openbabel. After trying  
confab, which takes rather long for large molecules, I tried the  
genetic algorithm and got really nice results. However, when I was  
testing different scoring methods I noticed that the results I  
obtained from "minrmsd" and "minenergy" looked fairly similar to those  
obtained using "rmsd".

Glancing over the source I found "minenergy" and "minrmsd" to be  
implemented but the respective command-line parameter ignored. Is  
there any particular reason for this?

I am using Open Babel 2.3.90 on a Linux system.

On another note: Using the conformer generation, I wanted to change  
the number of generations without change before convergence is  
considered to be reached. However, the command-line parameter  
"--converge #" output by "obabel -L conformer" is ignored since the  
programme actually looks for "--convergence #". I would suggest to  
change one of the two to avoid possible further confusion.

Best regards and thank you very much in advance

Torsten Sachse

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