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* 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 * change expected results for a bogus structure add a non-ambiguous version of it * fixes #6462 * document incompatibility --------- Co-authored-by: Brian Kelley <bkelley@relaytx.com>
599 lines
10 KiB
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599 lines
10 KiB
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