amine smarts pattern

Computer-Aided Drug Design at the Durrant Lab › Forums › Dimorphite-DL › amine smarts pattern

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    • July 29, 2023 at 3:04 am #150081
      Matt Tudor
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      Hi, thanks for making Dimorphite DL available to the community.
      I've found that the Amines_primary_secondary_tertiary SMARTS pattern matches tertiary amides and these get protonated at neutral pH, which shouldn't be the case. I suggest the following as a SMARTS pattern for amines:
      C[NX3;!$(NC=O)]
      Best
      Matt

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