On 09/09/2016 12:56 AM, Greg Landrum wrote: > This is absolutely correct: if you remove the Hs and then later re-add them > it is extremely unlikely that you will end up with the same H indices > before and after the change. It makes much more sense to just use > removeHs=False
That's what I expected and "removeHs = False" works, thanks. And I was kidding about histidine of course. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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