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Add crystal_pack attribute and CrystalPack class for handling crystal… CI #83: Commit 5c72cd7 pushed by samuelmurail
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Add peptide mode support to DockQ calculations and CLI CI #82: Commit b311cea pushed by samuelmurail
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Refactor code structure for improved readability and maintainability CI #81: Commit 87d31ea pushed by samuelmurail
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Enhance documentation: add detailed comments and docstrings across mu… CI #80: Commit f779063 pushed by samuelmurail
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Enhance module documentation: add descriptive docstrings for various … CI #79: Commit b726ff0 pushed by samuelmurail
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Add SASA reference values and generation script for surface area tests CI #78: Commit d3bf025 pushed by samuelmurail
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Enhance documentation: add analysis package and modules, update Sphin… CI #77: Commit 996a0df pushed by samuelmurail
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Optimize interface mask and nearest surface score calculations with n… CI #76: Commit e034800 pushed by samuelmurail
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Add shape complementarity analysis module and related tests, update d… CI #75: Commit 192da18 pushed by samuelmurail
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Refactor interaction analysis: update module structure, remove deprec… CI #74: Commit 6f35692 pushed by samuelmurail
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Add hydrogen bond, salt bridge, and SASA analysis modules CI #73: Commit 74e9f58 pushed by samuelmurail
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Add interaction analysis module and update related documentation CI #72: Commit 2371bbb pushed by samuelmurail
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Remove unused backend options and related tests from SASA calculations CI #71: Commit 2fe77bc pushed by samuelmurail
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Refactor SASA functionality: update imports, enhance analysis methods… CI #70: Commit 1f0a759 pushed by samuelmurail
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Merge branch 'main' of github.com:samuelmurail/pdb_cpp CI #69: Commit 8cf201f pushed by samuelmurail
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Update README to refine command-line usage instructions and remove be… CI #68: Commit ca9333e pushed by samuelmurail
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Merge branch 'main' of github.com:samuelmurail/pdb_cpp CI #67: Commit 33076d8 pushed by samuelmurail
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Add command-line interface for DockQ multimer scoring and update docu… CI #66: Commit 78a41fb pushed by samuelmurail
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Add functions for PDB line construction and alignment from coordinate… CI #65: Commit ee3d8b2 pushed by samuelmurail
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Update benchmark scripts to output results to external directory and … CI #64: Commit ff88b9d pushed by samuelmurail
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Add chain type identification for dockQ_multimer and enhance interfac… CI #63: Commit 71101bb pushed by samuelmurail
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Add chain combination counting and optimize dockQ_multimer for interf… CI #62: Commit fadfb2b pushed by samuelmurail
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Add align_index_based function and update analysis for interface RMSD… CI #61: Commit cf1746b pushed by samuelmurail
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Try to add dockq_multimer() CI #60: Commit 35908ab pushed by samuelmurail
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Try to fix windows fail tests CI #59: Commit 84d7911 pushed by samuelmurail
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