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56170a455d
* Add support for Marvin files * And MRV lib to the Java wrapper * And MRV lib to the Java wrapper * Removed use of void * in MarvinParser.cpp and MarvinParser.h * Changes as per code review from Greg * Changes for PR review - many virtual methods * changes as per Jonathan's comments * some suggested changes * PR review changes and fixed unit tests * after merge, changes to make it run * More PR review changes * removed unneeded std::move()s · rdkit/rdkit@b4b8b9a · GitHub * More PR review changes * fix a compile error * more defensive programming * reorder * final? PR review updates * Erata --------- Co-authored-by: Tad Hurst <tad.hurst@collaborativedrug.com> Co-authored-by: greg landrum <greg.landrum@gmail.com> Co-authored-by: tadhurst-cdd <112502803+tadhurst-cdd@users.noreply.github.com>
47 lines
1.1 KiB
Plaintext
47 lines
1.1 KiB
Plaintext
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SciTegic01150913062D
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17 18 0 0 0 0 999 V2000
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-3.3000 -0.7292 0.0000 N 0 0
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-2.5208 -0.3042 0.0000 C 0 0
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-4.0625 -0.2792 0.0000 C 0 0
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-1.7458 -0.7500 0.0000 S 0 0
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1.3375 -0.7292 0.0000 O 0 0
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0.5542 -0.2875 0.0000 C 0 0
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2.1167 -0.2667 0.0000 C 0 0
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-0.2000 -1.6042 0.0000 O 0 0
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2.9667 -0.7167 0.0000 C 0 0
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2.0792 0.6833 0.0000 C 0 0
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2.8792 1.1833 0.0000 C 0 0
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3.7542 -0.2000 0.0000 C 0 0
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3.7167 0.7500 0.0000 C 0 0
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2 1 2 0
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3 5 2 0
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5 1 1 0
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6 2 1 0
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3 4 1 0
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17 16 2 0
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M STY 1 1 DAT
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M SLB 1 1 1
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M SAL 1 1 8
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M SDT 1 IDBS_STEREO F
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M SDD 1 -0.3170 -1.2042 DA ALL 1 5
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M SED 1
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M END
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