Files
rdkit/Code
Greg Landrum 32608ae0b4 Atoms bonded to metal atoms should always have their H counts explicit in SMILES (#8318)
* refactor the code to determine whether or not an atom is in brackets

* move the definition of isMetal to QueryOps

* atoms bound to metals in SMILES should always be in square brackets

Implementation and some test updates

needs confirmation that all of tests run

* basic tests pass

* java tests pass

* update js tests

* doc updates

* Update Code/GraphMol/catch_graphmol.cpp

Co-authored-by: Ricardo Rodriguez <ricrogz@users.noreply.github.com>

* Update Code/GraphMol/SmilesParse/test.cpp

Co-authored-by: Ricardo Rodriguez <ricrogz@users.noreply.github.com>

* finish fixing tests

* bump yaehmop version to allow compilation to work

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Co-authored-by: Ricardo Rodriguez <ricrogz@users.noreply.github.com>
2025-03-29 07:26:03 +01:00
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2025-02-26 15:23:19 +01:00
2025-02-13 12:46:56 +01:00
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2024-10-25 07:01:34 +02:00
2023-11-10 15:32:54 +01:00
2019-10-10 20:18:43 +09:00