For atom 2, I want the heavier atoms to take precedent over the lighter ones. So, for example, I want CN=N(C)=O to be converted to CN=[N+](C)[O-], but it is being converted to C[N-][N+](C)=O. Is there a way to enforce an order of operations in the atom list short of listing the transformation multiple times, each with a different atom 2?
And another question. If I list multiple transformations such as the one above in a single Standardizer file, how many transformations would I have to have before Standardizer became less efficient than simply going through the molecule bond by bond and looking for the pattern manually?
pirok ChemAxon personnel
Joined: 21 May 2004
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