mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
d5d4d194ec
* atropisomer handling added * fixed non-used variables, linking directives * BOOST LIB start/stop fixes, linking fix * Fixes for RDKIT CI errors * minimalLib fix * changed vector<enum> for java builds * check for extra chars in CIP labeling * removed wrong deprecated message * fix ostrstream output error? * restored _ChiralAtomRank to lowercase first letter * changes for merged master * Fixed catch label for new Catch package * update expected psql results * get swig wrappers building * restore MolFileStereochem to FileParsers * fix java wrapper for reapplyMolBlockWedging * some suggestions * move a couple functions out of Bond * Merge branch 'master' into pr/atropisomers2 * merged master * Renamed setStereoanyFromSquiggleBond * atropisomers in cdxml, rationalize atrop wedging, stereoGroups in drawMol * fix for CI build * attempt to fix java build in CI * attempt to fix java build in CI #2 * New routine to remove non-explicit 3D-geneated chirality * changed to use pair for atrop atoms and related bonds * Changes as per PR reviews * PR review respnses * PR review reponse - more * Fix merge from master * fixing java ci after merge * Updated the help doc for atripisomers * update the atropisomer docs * improve the images * add the source CXSMILES --------- Co-authored-by: greg landrum <greg.landrum@gmail.com>
66 lines
1.4 KiB
Plaintext
66 lines
1.4 KiB
Plaintext
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Mrv2309 06302313122D
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0 0 0 0 0 999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 26 27 0 0 1
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M V30 BEGIN ATOM
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M V30 1 C -0.989 0.8186 0 0
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M V30 2 C 0.3447 1.5886 0 0
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M V30 3 C 0.3447 3.1286 0 0
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M V30 4 C 1.6784 3.8986 0 0
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M V30 5 C 0.6885 5.0783 0 0
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M V30 6 C 2.6683 5.0783 0 0
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M V30 7 C 3.6582 6.258 0 0
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M V30 8 C 1.4886 6.0682 0 0
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M V30 9 C 3.848 4.0884 0 0
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M V30 10 C 3.0121 3.1286 0 0
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M V30 11 C 3.0121 1.5886 0 0
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M V30 12 C 4.3458 0.8186 0 0
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M V30 13 C 1.6784 0.8186 0 0
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M V30 14 C 1.6784 -0.7214 0 0
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M V30 15 C 0.3447 -1.4914 0 0
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M V30 16 C 0.3447 -3.0314 0 0
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M V30 17 C -0.989 -3.8014 0 0
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M V30 18 C -0.989 -5.3414 0 0
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M V30 19 C -2.3226 -3.0314 0 0
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M V30 20 Cl -3.6563 -3.8014 0 0
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M V30 21 C -2.3226 -1.4914 0 0
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M V30 22 C -3.6563 -0.7214 0 0
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M V30 23 C -3.6563 0.8186 0 0 CFG=2
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M V30 24 C -4.99 1.5886 0 0
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M V30 25 Cl -2.3226 1.5886 0 0
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M V30 26 C -0.989 -0.7214 0 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 2 1 2
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M V30 2 1 2 3
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M V30 3 1 3 4
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M V30 4 1 4 5
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M V30 5 1 4 6
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M V30 6 1 6 7
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M V30 7 1 6 8
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M V30 8 1 6 9
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M V30 9 1 4 10
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M V30 10 1 10 11
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M V30 11 2 11 12
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M V30 12 1 11 13
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M V30 13 1 2 13
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M V30 14 2 13 14
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M V30 15 1 14 15
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M V30 16 2 15 16
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M V30 17 1 16 17
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M V30 18 1 17 18
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M V30 19 2 17 19
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M V30 20 1 19 20
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M V30 21 1 19 21
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M V30 22 1 21 22
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M V30 23 1 23 22
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M V30 24 1 23 24
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M V30 25 1 23 25 CFG=3
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M V30 26 2 21 26
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M V30 27 1 15 26
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M V30 END BOND
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M V30 END CTAB
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M END
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