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fee12b0aa6
* backup * backup * passes a lot of tests * cleanup; still failing some tests * pay attention to bond starting points... duh * all tests pass * invert y coords * Scale bonds, make the Wedge detection cleaner, add more tests * Readd comment * Use document bond length * Adds roundtrip test through a molblock * a bit of cleanup * remove the old code since we aren't using it any more. * changes in response to review --------- Co-authored-by: Brian Kelley <bkelley@relaytx.com>
18 lines
526 B
Plaintext
18 lines
526 B
Plaintext
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Mrv0541 08211307352D
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5 4 0 0 0 0 999 V2000
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-0.6482 2.6813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.0663 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3627 3.0938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6482 1.8563 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3627 2.2688 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 1 0 0 0
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1 3 1 0 0 0 0
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1 4 1 0 0 0 0
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1 5 1 0 0 0 0
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M END
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