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Commits on Jun 7, 2020

• Now possible to compare interfaces coming from different copies of same structure

  josemduarte

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Commits on May 18, 2020

• Fix compilation bug in ZipChemCompProvider

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  sbliven

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Commits on Apr 18, 2020

• Merge pull request #868 from josemduarte/mmcif-branched-polymers

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Commits on Apr 13, 2020

• Now considering branched entities as non-polymeric. Ends up in a more consistent state. Can be mmtf-encoded.

  josemduarte

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• Now biojava can parse mmcif files with carbohydrates, though it ignores the carbohydrate chains

  josemduarte

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Commits on Jan 25, 2020

• Merge branch 'master' into interface-finder

  josemduarte

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• Cleanup

  josemduarte

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• Merge pull request #859 from josemduarte/optimise-sym-mates-clusterer

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• Fixes

  josemduarte

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• Docs

  josemduarte

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• With bounding box optimization

  josemduarte

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• Initial implementation and tests

  josemduarte

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Commits on Jan 22, 2020

• Docs, a new StructureTools method and a new performance test (ignored)

  josemduarte

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• Small optimization

  josemduarte

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• More checks and a warning in case no aligned atoms found. Also a few minor fixes

  josemduarte

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• Some improvements

  josemduarte

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Commits on Jan 21, 2020

• Fixing the cluster by entity id alignment issue. Now tests pass

  josemduarte

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• Now testing for subunit clustering with entity ids

  josemduarte

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• Right order of params

  josemduarte

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• New test

  josemduarte

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Commits on Jan 20, 2020

• Extracting method in test

  josemduarte

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Commits on Jan 12, 2020

• Merge pull request #857 from josemduarte/optimise-sym-mates-clusterer

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• Increasing the default num cells to explore in crystal reconstruction

  josemduarte

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Commits on Jan 7, 2020

• Using mergeIdentical breaks a test, reverting

  josemduarte

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• Reverted change that caused TestQsAlignExamples to fail

  josemduarte

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Commits on Jan 5, 2020

• Introduced optimization: now if switch is provided subunit clustering uses entity id infor.

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  josemduarte

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Commits on Dec 27, 2019

• Extracting duplicate code to a method. Some cleanups

  josemduarte

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Commits on Dec 12, 2019

• Logging, cleanups, cosmetics

  josemduarte

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Commits on Nov 13, 2019

• Docs

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• Consolidating on a single method call for all alt loc bond business

  josemduarte

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• Extracted common method, now covering nucleotide bonds

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• Covering another alt loc bond edge case

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Commits on Nov 12, 2019

• Clarifying docs and some more cleanup

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• Now all tests pass

  josemduarte

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Commits on Nov 10, 2019

• Extending test

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