Allow disabling output of dative bonds to SMILES #7384
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… to the SMILES add forms of GetAtomSmiles() and GetBondSmiles() that take SmilesWriteParams
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Why not off by default? |
Firstly because that would be serious change in behavior. Secondly because I believe that it, like the other SMILES and SMARTS extensions the RDKit supports, are valuable and useful additions. |
bp-kelley
reviewed
May 9, 2024
| //! \overload | ||
| inline std::string ChemicalReactionToRxnSmarts(const ChemicalReaction &rxn) { | ||
| SmilesWriteParams params; | ||
| params.canonical = false; |
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This is going to take a while to go through, can you give me the nickel tour? Why do we need canonical=False for instance?
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because it's SMARTS and we can't do sensible canonicalization with SMARTS
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Also adds the option to write dative bonds to SMILES as coordinate bonds.
Fixes #7372
Still needs: