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base repository: cdk/cdk
base: 93036136efb8
head repository: cdk/cdk
compare: 3e63a7513c3e
- 12 commits
- 5 files changed
- 1 contributor
Commits on Sep 17, 2013
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Change-Id: Ibe46c3ecdbf824bd972b88c65af7f2af54d7499e Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Use the average bond length of the molecule.
Change-Id: Ib059077fb100b8512017df6f6d702148cac83e22 Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Overlap cutoff to 1/4th average bond length rather than 1/10th.
Change-Id: I9959152fcc9b0d840c6044de70d609dc82e8ff9e Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Reusing utilities for RecursiveTests
Change-Id: I06767388a19467a3614eef7847b3d0677a08bb62 Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Demonstrating that the recursive mismatch of the test is due to Dayli…
…ght/CDK aromatic differences - testRecursive28. Change-Id: I260b0c4f7853bf4c9f7a5aa6547c6b1a2b20073e Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Demonstrating that the recursive mismatch of the test is due to Dayli…
…ght/CDK aromatic differences - testRecursive29. Change-Id: I941a22270a034d437ac36d6d2ad803c40ea583c6 Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Demonstrating that the recursive mismatch of the test is due to Dayli…
…ght/CDK aromatic differences - testRecursive26. Change-Id: I3c45286eba829036f0a051203b1260a64e52b59e Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Demonstrating that the recursive mismatch of the test is due to Dayli…
…ght/CDK aromatic differences - testRecursive27. Change-Id: I2f68e3fd23637a1a5d4c706940d62b99eec7ec36 Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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There are 142 lines in 'data/smiles/drugs.smi' but only 141 non-empty…
… lines. Technically according to the OpenSMILES specification an empty string is a valid SMILES string but the current IteratingSMILESReader skips empty molecules (a good thing). Change-Id: Iec648a7a39d7e868620623599bc80213d3442e5d Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Altering assertions for what CDK perceives as aromatic.
Change-Id: Ia5996de81114e3ded907ac620955cc6031e9a66d Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Test that when the aromaticity is preserve the expected number matche…
…s are found. Change-Id: I00eb477ead115dc6057e396d0e3e10d0066ad66f Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Correct assertion in atomic tsar descriptor. Assertion was likely inc…
…orrect due using the number instead of the index. Using the index '12' to access atom 13 provides the expected result. The assertions were altered to test all added hydrogens - for which two are adjacent to an aromatic system. Change-Id: I84a15de8348cb10407e91edc0cefe9462d7e0a00 Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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