Atom Definition Rules

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The definition files use a consistent atom labeling convention for which an atom in virtually any chemical environment can be identified. The specification of adjacent atoms is nested using the elements listed below:

  • Each element must be separated by a space.
  • If more than one adjacent atom is specified, then ALL must be present (i.e. a boolean AND for rules within a line).
  • If a label can have multiple definition lines, then any ONE of them must be satisfied for inclusion (i.e. a boolean OR for rules on different lines).