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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>
17 lines
612 B
Plaintext
17 lines
612 B
Plaintext
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MJ221900
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6 5 0 0 0 0 0 0 0 0999 V2000
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-4.4137 1.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6992 0.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8742 0.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9874 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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2 4 1 0 0 0 0
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4 5 2 0 0 0 0
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5 6 1 4 0 0 0
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2 3 1 0 0 0 0
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M END
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