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>
32 lines
771 B
Plaintext
32 lines
771 B
Plaintext
|
|
RDKit 2D
|
|
|
|
0 0 0 0 0 0 0 0 0 0999 V3000
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 10 9 0 0 1
|
|
M V30 BEGIN ATOM
|
|
M V30 1 C -5.005100 -1.652700 0.000000 0
|
|
M V30 2 C -4.251400 -1.317100 0.000000 0
|
|
M V30 3 N -4.251400 -0.492100 0.000000 0
|
|
M V30 4 C -3.537000 -1.729600 0.000000 0
|
|
M V30 5 C -2.712000 -1.729600 0.000000 0
|
|
M V30 6 C -1.825100 -2.543500 0.000000 0
|
|
M V30 7 Br -2.004300 -3.348800 0.000000 0
|
|
M V30 8 C -1.038100 -2.296100 0.000000 0
|
|
M V30 9 Cl -1.217300 -3.101400 0.000000 0
|
|
M V30 10 Cl -4.294600 -2.141000 0.000000 0
|
|
M V30 END ATOM
|
|
M V30 BEGIN BOND
|
|
M V30 1 1 1 2
|
|
M V30 2 1 2 4
|
|
M V30 3 2 4 5 CFG=2
|
|
M V30 4 1 6 5 CFG=1
|
|
M V30 5 1 2 3
|
|
M V30 6 1 6 8
|
|
M V30 7 1 6 9
|
|
M V30 8 1 6 7
|
|
M V30 9 1 2 10
|
|
M V30 END BOND
|
|
M V30 END CTAB
|
|
M END
|