ReliaSolve / Molprobity2

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Move covalent and ionic tests for Movers inside Reduce #154

Open russell-taylor opened 3 years ago

russell-taylor commented 3 years ago

Jane really thinks that Reduce should be doing all determination of whether we do not place hydrogens due to covalent or ionic bonding. She is concerned that Reduce will need to re-check the cases to see WHY each is missing and cannot trust the implicit fact that it is missing.

We want Hydrogenate to always add all of the potential Hydrogens associated with Movers and have the Reduce placement code determine whether they should be removed -- the Reduce portion will only ever remove Hydrogens (and thus cause some potential Movers not to be actual Movers).