rdkit

mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00

Files

Ricardo Rodriguez d5aa90e18f Fix for issue #8965 (#8968 )

* add a test

* change stereo bond canonicalization

* update canonicalization watch test with fixed cases

* make canonicalization test stricter (compare CIP codes)

* add reverse symmetry condition

* rewrite double bond canonicalization code

* update tests

* fix multiline comment

* update java tests

* update python test

* nix switchBondDir (unused)

* fix and rename flipBondDir

* refactor comment

* fix shadowed var name, casting

* fix neighbor sorting

* make seen_bonds a vector

* abstract setDirectionFromNeighboringBond

* handle both sides of the bond have directions

* move getNeighboringStereoBond

* check seen_bonds after popping connectedBondsQ

* use references for arguments

* add release note

* add example required by Dan

* add example requested by Dan

2026-02-26 08:58:36 +01:00

src/org/RDKit

aded swig output dir

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

src-test/org/RDKit

Fix for issue #8965 (#8968 )

2026-02-26 08:58:36 +01:00

CMakeLists.txt

Fixes #9107 (#9111 )

2026-02-13 14:11:10 -05:00

GraphMolJava.i

Add extract mol fragment api (#8811 )