Hi all, I am trying to align multiple pdbs using obfit and in many cases it works perfectly. There are some issues where I am not quite sure how to resolve these.
1. For an example I want to align a phosphate anion - I generate the SMILES using openbabel and it only gives me one of the four other Smiles but for me they are the same is there a way to generate all possible isomer of a compound? Either using open babel or obfit? Thanks for any advice how to solve this -- With kind regards Per -- With kind regards Per
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