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From: Torsten S. <tor...@un...> - 2014-03-17 11:50:14
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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 ---------------------------------------------------------------- This message was sent through https://webmail.uni-jena.de |