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Does SMARTS query "[CH2][NH2]" match [CH2][NH2+]?

Asked by [ Editor ] , Edited by nina [ Editor ]

Should the SMARTS query “[CH2][NH2]” be expected to match charged amines (e.g. R-CH2-[NH2+]-CH2-R ) ?

If the SMARTS query does not specify any charge, should the hits include only neutral atoms, or atoms with any charge?

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2 answers


wdiwdi [ Editor ] from Frankfurt am Main, Deutschland

I agree with Mikhail.

Any attribute which is not specified in the SMARTS is not tested. So if you do not mention formal charge for an atom, any charge is allowed. The same is true for any other query attribute.

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