Joerg asked on the Blue Obelisk eXchange about geometrical hashing of PDB files. As there have not been any answers from the open source cheminformatics community yet, I am copying his question here:
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Can anyone point me to geometric hashing options for PDB files? I am mainly interested in comparing two PDB files as fast as possible, and I need a comparison being more elaborate than just a Calpha comparison.
Given how many options are there: http://en.wikipedia.org/wiki/Structural_alignment_software that differ by scope of comparison it would be great if the author could clarify a bit what exactly he means when writing "more elaborate". :)