Add the --neutralize operation to convert charged atoms to neutral #2109
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Together with the
-r
option for "strip all but the largest component", neutralize is often an essential first step for standardising a dataset of molecules (especially as provided by vendors).Here's the help text from
obabel -L neutralize
(some additional background at https://baoilleach.blogspot.com/2019/12/no-charge-simple-approach-to.html):