Copy charges of original atoms when creating functional group atoms and add test subroutine for correct charges #1151
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…o tests for it in test cases
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Charge is partial charge, typically you just want to set for FormalCharge |
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You probably do not want an equality check on the getCharge as it is a floating point/Double |
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Thanks, @johnmay , with the latest commit, I'm only copying and testing the formal charges now. |
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I noticed that charges were disappearing when extracting functional groups. A bit of digging made me realise that were are not correctly testing for it, the Vento-Foggia isomorphism check is not enough. This PR adds the copying of atomic charges and also a test subroutine for asserting that charges are not lost anymore.
@johnmay and @egonw what is the interplay of charge and formal charge? Setting the formal charge seems to also set the charge but not vice-versa. Is this observation/behaviour correct and should I therefore copy both as I am currently doing?