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>
119 lines
3.2 KiB
Plaintext
119 lines
3.2 KiB
Plaintext
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RDKit 3D
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0 0 0 0 0 0 0 0 0 0999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 51 55 0 0 0
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M V30 BEGIN ATOM
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M V30 1 Cl 4.303040 1.098720 3.272453 0
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M V30 2 F 0.960587 1.290800 3.747520 0
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M V30 3 O 2.965573 4.079973 -1.536453 0
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M V30 4 O -2.307760 -4.012587 -3.141973 0
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M V30 5 N -1.892053 3.776827 2.775547 0
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M V30 6 N -3.392293 3.540693 3.037253 0
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M V30 7 N -0.526587 -4.842693 -1.393653 0
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M V30 8 N 0.309120 -4.672827 -0.097253 0
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M V30 9 N 2.276027 -2.187360 1.794800 0
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M V30 10 N -1.046453 4.730507 -1.689333 0
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M V30 11 C 3.763013 3.119573 -2.645627 0
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M V30 12 C 2.772187 2.294693 -3.787653 0
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M V30 13 C 3.709253 3.650640 -4.282880 0
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M V30 14 C 2.440480 3.395467 -0.231653 0
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M V30 15 C 0.885173 3.396400 0.141493 0
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M V30 16 C 0.384533 2.687067 1.484560 0
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M V30 17 C -1.219493 2.663733 1.906427 0
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M V30 18 C 3.495520 2.685200 0.738453 0
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M V30 19 C -2.358720 1.627547 1.576960 0
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M V30 20 C -2.164213 0.258720 0.681147 0
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M V30 21 C 1.439387 1.976800 2.454667 0
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M V30 22 C 2.994693 1.975680 2.081707 0
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M V30 23 C -0.942480 -2.195387 0.281867 0
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M V30 24 C -1.128213 -0.865760 1.155840 0
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M V30 25 C -3.670800 2.226000 2.302347 0
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M V30 26 C -1.790320 -2.393813 -1.056160 0
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M V30 27 C -3.011867 0.058053 -0.659493 0
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M V30 28 C -2.827813 -1.268587 -1.532907 0
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M V30 29 C 0.129733 -3.435413 0.706907 0
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M V30 30 C -0.183120 4.134293 -0.870613 0
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M V30 31 C -1.171333 5.126987 3.411707 0
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M V30 32 C -1.576213 -3.804080 -1.957760 0
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M V30 33 C 1.076880 -3.276373 2.148533 0
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M V30 34 H 4.820293 2.569093 -2.288720 0
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M V30 35 H 1.540560 2.438613 -3.722880 0
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M V30 36 H 3.138987 1.168907 -4.161733 0
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M V30 37 H 4.704187 3.436720 -4.994640 0
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M V30 38 H 3.108187 4.706613 -4.539733 0
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M V30 39 H 4.710347 2.695093 0.457707 0
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M V30 40 H -0.521920 -0.711013 2.229920 0
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M V30 41 H -4.820293 1.762507 2.329600 0
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M V30 42 H -3.820320 0.926240 -1.044773 0
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M V30 43 H -3.498133 -1.403733 -2.574133 0
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M V30 44 H -0.752267 5.837440 2.468853 0
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M V30 45 H -2.009467 5.771733 4.085013 0
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M V30 46 H -0.227733 4.765040 4.152960 0
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M V30 47 H 0.373893 -2.909573 3.119947 0
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M V30 48 H 1.581813 -4.387413 2.444587 0
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M V30 49 H -0.327600 -5.837440 -1.964293 0
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M V30 50 H 2.965947 -2.050533 2.728320 0
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M V30 51 H 1.839787 -1.131947 1.561653 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 1 1 22
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M V30 2 1 2 21
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M V30 3 1 3 11
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M V30 4 1 3 14
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M V30 5 2 4 32
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M V30 6 1 5 6
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M V30 7 1 5 17
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M V30 8 1 5 31
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M V30 9 2 6 25
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M V30 10 1 7 8
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M V30 11 1 7 32
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M V30 12 1 7 49
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M V30 13 2 8 29
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M V30 14 1 9 33
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M V30 15 1 9 50
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M V30 16 1 9 51
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M V30 17 3 10 30
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M V30 18 1 11 12
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M V30 19 1 11 13
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M V30 20 1 11 34
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M V30 21 1 12 13
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M V30 22 1 12 35
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M V30 23 1 12 36
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M V30 24 1 13 37
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M V30 25 1 13 38
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M V30 26 1 14 15
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M V30 27 2 14 18
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M V30 28 2 15 16
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M V30 29 1 15 30
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M V30 30 1 16 17
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M V30 31 1 16 21 CFG=1
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M V30 32 2 17 19
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M V30 33 1 18 22
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M V30 34 1 18 39
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M V30 35 1 19 20
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M V30 36 1 19 25
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M V30 37 2 20 24
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M V30 38 1 20 27
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M V30 39 2 21 22
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M V30 40 1 23 24
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M V30 41 2 23 26
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M V30 42 1 23 29
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M V30 43 1 24 40
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M V30 44 1 25 41
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M V30 45 1 26 28
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M V30 46 1 26 32
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M V30 47 2 27 28
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M V30 48 1 27 42
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M V30 49 1 28 43
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M V30 50 1 29 33
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M V30 51 1 31 44
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M V30 52 1 31 45
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M V30 53 1 31 46
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M V30 54 1 33 47
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M V30 55 1 33 48
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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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