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When I import a compound containing a chiral sulfoxide with the corresponding stereogroup, the behavior is different when I import from cxsmiles vs when I import from v3000 molfile.
m3k = '''
Mrv2317 11042416102D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.001 -2.31 0 0
M V30 2 C -2.6674 -3.08 0 0
M V30 3 C -1.3337 -2.31 0 0
M V30 4 C 0 -3.08 0 0
M V30 5 C 0 -4.6199 0 0
M V30 6 N 1.3337 -5.3899 0 0
M V30 7 C 2.6674 -4.6199 0 0
M V30 8 O 2.6674 -3.08 0 0
M V30 9 O 4.001 -5.3899 0 0
M V30 10 C 5.3346 -4.6199 0 0
M V30 11 C 6.6683 -5.3899 0 0
M V30 12 C 8.002 -4.6199 0 0
M V30 13 C 9.3357 -5.3899 0 0
M V30 14 C 9.3357 -6.9299 0 0
M V30 15 C 8.002 -7.6999 0 0
M V30 16 C 6.6683 -6.9299 0 0
M V30 17 C 5.3346 -7.6999 0 0 CFG=2
M V30 18 C 4.001 -6.9299 0 0
M V30 19 O 5.3346 -9.2399 0 0
M V30 20 C -1.3337 -5.3899 0 0
M V30 21 C -2.6674 -4.6199 0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 4 2 3
M V30 3 4 3 4
M V30 4 4 4 5
M V30 5 1 5 6
M V30 6 1 6 7
M V30 7 2 7 8
M V30 8 1 7 9
M V30 9 1 9 10
M V30 10 1 10 11
M V30 11 4 11 12
M V30 12 4 12 13
M V30 13 4 13 14
M V30 14 4 14 15
M V30 15 4 15 16
M V30 16 4 11 16
M V30 17 1 17 16
M V30 18 1 17 18 CFG=1
M V30 19 4 5 20
M V30 20 4 20 21
M V30 21 4 2 21
M V30 22 1 17 19
M V30 END BOND
M V30 BEGIN COLLECTION
M V30 MDLV30/STEABS ATOMS=(1 17)
M V30 END COLLECTION
M V30 END CTAB
M END
'''
m3 = Chem.MolFromMolBlock(m3k)
m3.Debug()
Hello,
We came across the following issue.
When I import a compound containing a chiral sulfoxide with the corresponding stereogroup, the behavior is different when I import from cxsmiles vs when I import from v3000 molfile.
Result:
...
16 16 S chg: 0 deg: 3 exp: 4 imp: 0 hyb: SP3 chi: CCW nbrs:[15 17 18]
Stereo Groups:
0 ABS rId: 0 wId: 0 atoms: { 16 }
Result:
16 16 S chg: 0 deg: 3 exp: 4 imp: 0 hyb: SP3 chi: CCW nbrs:[15 17 18]
But no stereogroup included.
This seems specific to sulfoxides.
The issue can be reproduced in:
RDKit:2024.03.5
RDKit:2024.09.2
Configuration (please complete the following information):
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