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>
95 lines
2.5 KiB
Plaintext
95 lines
2.5 KiB
Plaintext
|
|
RDKit 2D
|
|
|
|
0 0 0 0 0 0 0 0 0 0999 V3000
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 38 44 0 0 0
|
|
M V30 BEGIN ATOM
|
|
M V30 1 Cl -4.092315 1.391520 0.000000 0
|
|
M V30 2 O 3.958447 8.219357 0.000000 0
|
|
M V30 3 N 3.679321 5.565892 0.000000 0
|
|
M V30 4 N 0.213498 0.795181 0.000000 0
|
|
M V30 5 N 0.689225 -0.669528 0.000000 0
|
|
M V30 6 N -5.049370 -4.659434 0.000000 0
|
|
M V30 7 N -3.592503 -5.131240 0.000000 0
|
|
M V30 8 N 2.781079 -6.711893 0.000000 0
|
|
M V30 9 N 4.179133 -6.088295 0.000000 0
|
|
M V30 10 C 2.399078 3.803574 0.000000 0
|
|
M V30 11 C 0.877611 3.562723 0.000000 0
|
|
M V30 12 C 2.639742 2.282480 0.000000 0
|
|
M V30 13 C 1.118275 2.041256 0.000000 0
|
|
M V30 14 C 2.157854 5.325041 0.000000 0
|
|
M V30 15 C 3.920359 4.044611 0.000000 0
|
|
M V30 16 C 4.584658 6.812154 0.000000 0
|
|
M V30 17 C -1.326826 0.795181 0.000000 0
|
|
M V30 18 C -1.802739 -0.669714 0.000000 0
|
|
M V30 19 C -0.556664 -1.575052 0.000000 0
|
|
M V30 20 C 6.116581 6.651027 0.000000 0
|
|
M V30 21 C -2.232350 2.041256 0.000000 0
|
|
M V30 22 C -3.267821 -1.145815 0.000000 0
|
|
M V30 23 C 0.213312 -2.908879 0.000000 0
|
|
M V30 24 C 7.022105 7.897289 0.000000 0
|
|
M V30 25 C -3.588022 -2.652345 0.000000 0
|
|
M V30 26 C -4.412515 -0.114824 0.000000 0
|
|
M V30 27 C 1.753449 -2.909066 0.000000 0
|
|
M V30 28 C -0.557037 -4.243080 0.000000 0
|
|
M V30 29 C -5.052917 -3.128258 0.000000 0
|
|
M V30 30 C -5.877411 -0.590924 0.000000 0
|
|
M V30 31 C 2.523798 -4.242893 0.000000 0
|
|
M V30 32 C -2.691273 -3.893380 0.000000 0
|
|
M V30 33 C 0.213312 -5.576721 0.000000 0
|
|
M V30 34 C -6.197798 -2.097828 0.000000 0
|
|
M V30 35 C 1.753449 -5.576721 0.000000 0
|
|
M V30 36 C -7.022105 0.439506 0.000000 0
|
|
M V30 37 C 4.020620 -4.565148 0.000000 0
|
|
M V30 38 C 2.463492 -8.219357 0.000000 0
|
|
M V30 END ATOM
|
|
M V30 BEGIN BOND
|
|
M V30 1 1 1 26
|
|
M V30 2 2 2 16
|
|
M V30 3 1 3 14
|
|
M V30 4 1 3 15
|
|
M V30 5 1 3 16
|
|
M V30 6 1 4 5
|
|
M V30 7 1 4 13
|
|
M V30 8 1 4 17
|
|
M V30 9 2 5 19
|
|
M V30 10 1 6 7
|
|
M V30 11 1 6 29
|
|
M V30 12 2 7 32
|
|
M V30 13 1 8 9
|
|
M V30 14 1 8 35
|
|
M V30 15 1 8 38
|
|
M V30 16 2 9 37
|
|
M V30 17 1 10 11
|
|
M V30 18 1 10 12
|
|
M V30 19 1 10 14
|
|
M V30 20 1 10 15
|
|
M V30 21 1 11 13
|
|
M V30 22 1 12 13
|
|
M V30 23 1 16 20
|
|
M V30 24 2 17 18
|
|
M V30 25 1 17 21
|
|
M V30 26 1 18 19 CFG=3
|
|
M V30 27 1 18 22
|
|
M V30 28 1 19 23
|
|
M V30 29 2 20 24
|
|
M V30 30 1 22 25
|
|
M V30 31 2 22 26
|
|
M V30 32 2 23 27
|
|
M V30 33 1 23 28
|
|
M V30 34 2 25 29
|
|
M V30 35 1 25 32
|
|
M V30 36 1 26 30
|
|
M V30 37 1 27 31
|
|
M V30 38 2 28 33
|
|
M V30 39 1 29 34
|
|
M V30 40 2 30 34
|
|
M V30 41 1 30 36
|
|
M V30 42 2 31 35
|
|
M V30 43 1 31 37
|
|
M V30 44 1 33 35
|
|
M V30 END BOND
|
|
M V30 END CTAB
|
|
M END
|