rdkit

mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +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

---------

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

2025-03-29 07:26:03 +01:00

src/org/RDKit

aded swig output dir

2013-11-03 13:05:51 +01:00

src-test/org/RDKit

Atoms bonded to metal atoms should always have their H counts explicit in SMILES (#8318 )

2025-03-29 07:26:03 +01:00

CMakeLists.txt

some cmake cleanups (#8171 )

2025-01-15 16:19:48 +01:00

GraphMolJava.i

fix #8019 (#8020 )