Improvements to version 4.61:

SMIRKS added/deleted parts:

• Non-mapped atoms are 'external', and are either created or eliminated automatically during processing:

  4.51:

  [C:1](=[O:2])[Cl:4].[H:5][N:3]>>[C:1](=[O:2])[N:3].[Cl:4][H:5]
  

See the result of this transformation with benzoyl chloride and ammonia

4.61:

[C:1](=[O:2])Cl.[H][N:3]>>[C:1](=[O:2])[N:3]

See the result of this transformation with benzoyl chloride

Created/eliminated atoms can be combined in a single SMIRKS:

[C:1]=O>>[C:1]1OCCO1

See the result of this transformation with cyclohexanone

Atom-mapped nodes must still be mapped pairwise, with no ambiguity.

This is most appropriate for reagants and unimportant leaving groups, not appropriate for variable groups as part of the reaction.

eg: [C:1](=[O:2])Cl>>[C:1](=[O:2])N*

[Pb]>>[Au] is a legal transformation (there aren't any atoms mapped in this example - it's a complete replacement).

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