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Fix Protein initialisation #317#318

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a-r-j merged 50 commits intomastera-r-j/graphein:masterfrom protein_obja-r-j/graphein:protein_objCopy head branch name to clipboardMay 11, 2023

+8-1

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Commits on Apr 17, 2023

• add PSW to nonstandard residues

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• improve insertion and non-standard residue handling

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• refactor chain selection

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• remove unused verbosity arg

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• fix chain selection in tests

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• Merge branch 'tensor_fixes' of https://www.github.com/a-r-j/graphein into tensor_fixes

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• fix chain selection in tutorial notebook

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• fix notebook chain selection

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• fix chain selection typehint

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• Update changelog

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• Add NLW to non-standard residues

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• Merge branch 'tensor_fixes' of https://www.github.com/a-r-j/graphein into tensor_fixes

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Commits on Apr 20, 2023

• add .ent support

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• add entry for construction from dataframe

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• add missing stage arg

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• improve obsolete mapping retrieving to include entries with no replacement

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• Merge branch 'master' into tensor_fixes

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Commits on Apr 21, 2023

• update changelog

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Commits on Apr 22, 2023

• add transforms to foldcomp datasets

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Commits on Apr 25, 2023

• fix jaxtyping syntax

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• Merge branch 'tensor_fixes' of https://www.github.com/a-r-j/graphein into tensor_fixes

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Commits on Apr 27, 2023

• Merge branch 'master' into tensor_fixes

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• Update changelog

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• fix double application of transforms

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Commits on May 1, 2023

• improve foldcomp data loading performance

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• remove unused imports

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• remove unused imports

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Commits on May 2, 2023

• add B factors to FC parsing output

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• Merge branch 'tensor_fixes' of https://www.github.com/a-r-j/graphein into tensor_fixes

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Commits on May 7, 2023

• bugfix to alpha & kappa angle embedding

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• Merge branch 'master' into tensor_fixes

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Commits on May 10, 2023

• handle selenocysteine in sidechain torsion angle computation

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• Merge branch 'tensor_fixes' of https://www.github.com/a-r-j/graphein into tensor_fixes

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• fix protein data object initialisation #317

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• Merge branch 'master' into protein_obj

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• restore eq dunder

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• update changelog

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