rdkit

mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00

Files

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

AvalonTools

Run clang-format across everything (#7849 )

2024-09-26 13:39:02 +02:00

CoordGen

Run clang-format across everything (#7849 )

2024-09-26 13:39:02 +02:00

Eigen

Add Eigen to ExternalProject and automatically download if RDK_BUILD_DESCRIPTORS3D (#3075 )

2021-09-30 16:45:01 +02:00

FreeSASA

Make sure that FreeSASA can be built as DLL on Windows (#7985 )