On 10/03/2018 03:23 PM, Peter St. John wrote: > Ah, well I suppose the follow up question is then does 'AddHs' add > hydrogens in a deterministic fashion?
It should, what's not guaranteed is that it will be the right order. Obviously, if (using my previous example) L- and D-alanine is the "same molecule" for your purposes, then it doesn't matter. If it does mater, then alatis (the link I sent earlier) is the best option that I know of. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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