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rmsd problem

宋堃
Hi,
    I'm moderately new to openbabel. Since I need to align several ligands a pivot conformation. The main pupose is to get rmsd values. Of course, lower rmsds are preferred. Which tool is recommended, obfit or obrms? I'm looking forward to your suggestion.

Best Regards!
Song kun


 


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Re: rmsd problem

Geoff Hutchison
    I'm moderately new to openbabel. Since I need to align several ligands a pivot conformation. The main pupose is to get rmsd values. Of course, lower rmsds are preferred. Which tool is recommended, obfit or obrms? I'm looking forward to your suggestion.


Since you say you want to align, I'd go with obfit, which will actually output the aligned coordinates.

-Geoff

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