CAP_METHOD

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How are severed covalent bonds dealt with? * NONE (Default) Suitable only if no bond is severed * H_REPLACE A hydrogen atom is placed exactly where the missing * atom would reside. * H_SHIFTED A hydrogen atom is placed at the average of a X-Y * and a X-H bond, where Y is the atom being replaced, and * X is the atom still present.

  • Type: string
  • Possible Values: NONE, H_REPLACE, H_SHIFT
  • Default: NONE