mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
0986d22c58
* Make kekulization deterministic * Add tautomer order-independence regression (python) * Adjust tautomer tests for deterministic kekulization * Update graphmol wedged-bond kekulization checks * SmilesParse: update aromatic bond index expectations * SmilesParse: refresh cxsmilesTest expected files * Depictor: update testDepictor expected MolBlocks * Depictor: update depictorCatch expectations * Depictor Wrap: update expected MolBlock for pyDepictor * MarvinParse: update testMrvToMol expected outputs * FileParsers: refresh testAtropisomers expected outputs * FileParsers: update tests for deterministic kekulization * MolDraw2D: refresh brittle bond assertions * RascalMCES: update expected cluster size * MinimalLib: make cffi wedging check order-independent * documentation fix * MinimalLib: update Kekulé bond table in aligned-coords test * Hoist duplicated lambdas to TEST_CASE scope * Remove unused originalWedges variable * Remove redundant bounds check; clarify wedge-end preference * Pre-sort allAtms by wedge-end + rank * Use mol.atomNeighbors() for neighbor iteration * Check inAllAtms before linear-scanning done * Drop redundant optsV/wedgedOptsV sorts * Remove unused Canon.h include * Add canonical parameter to Kekulize; skip ranking during sanitization * Test canonical re-kekulization preserves stereo across atom orderings * MinimalLib: update Kekulé bond orders in invertedWedges * Change Kekulize canonical default to false, expose in Python wrappers * keep rank order, push_back * Revert "RascalMCES: update expected cluster size" This reverts commita81bb39495. * docstring change * expose new flag to python wrapper * document changes in ReleaseNotes.md * revert minimallib test changes again * canonical = true defaults * Revert "revert minimallib test changes again" This reverts commit039e1d84da. * Reapply "RascalMCES: update expected cluster size" This reverts commit7b83a7a3e8. --------- Co-authored-by: greg landrum <greg.landrum@gmail.com>
35 lines
848 B
Plaintext
35 lines
848 B
Plaintext
|
|
RDKit 2D
|
|
|
|
0 0 0 0 0 0 0 0 0 0999 V3000
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 11 11 0 0 0
|
|
M V30 BEGIN ATOM
|
|
M V30 1 C 12.662934 -5.774929 0.000000 0
|
|
M V30 2 C 11.363996 -6.524916 0.000000 0
|
|
M V30 3 C 11.363996 -8.025084 0.000000 0
|
|
M V30 4 C 12.662934 -8.775071 0.000000 0
|
|
M V30 5 C 13.961969 -8.025084 0.000000 0
|
|
M V30 6 C 13.961969 -6.524916 0.000000 0
|
|
M V30 7 Cl 12.662836 -4.274956 0.000000 0
|
|
M V30 8 C 15.261004 -8.775071 0.000000 0
|
|
M V30 9 N 10.064961 -8.775071 0.000000 0 CHG=1
|
|
M V30 10 O 15.261004 -10.275044 0.000000 0
|
|
M V30 11 O 16.560039 -8.025181 0.000000 0 CHG=-1
|
|
M V30 END ATOM
|
|
M V30 BEGIN BOND
|
|
M V30 1 1 1 2
|
|
M V30 2 2 2 3
|
|
M V30 3 1 3 4
|
|
M V30 4 2 4 5
|
|
M V30 5 1 5 6
|
|
M V30 6 2 6 1
|
|
M V30 7 1 5 8
|
|
M V30 8 1 1 7
|
|
M V30 9 1 3 9
|
|
M V30 10 2 8 10
|
|
M V30 11 1 8 11
|
|
M V30 END BOND
|
|
M V30 END CTAB
|
|
M END
|