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@dominiquesydow dominiquesydow released this 08 Nov 10:54
· 142 commits to master since this release
v1.0.0
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Learn about vigilant mode.

This is the first official release of the opencadd package with the fully functional submodule opencadd.databases.klifs (OpenCADD-KLIFS) and several other work-in-progress submodules.

Overview

  • databases.klifs: utilities to query the KLIFS database, offline or online.
  • 🚧 io: read and write molecules from/to files.
  • 🚧 structure.pocket: identification and analysis of protein (sub)pockets.
  • 🚧 structure.superposition (formerly superposer): superimpose macromolecules using sequence and structural information.

New

  • opencadd.databases.klifs: Add API for more data types provided by KLIFS:
    • drugs (including PKIDB drugs) #107
    • structure conformations #108
    • modified residues in structures #110
  • opencadd.databases.klifs: Add OpenCADD-KLIFS paper #112

Improvements

  • opencadd.databases.klifs: Define KLIFS data fields in CSV file instead of being part of the package code
  • opencadd.databases.klifs: Update documentation and instructions for installing OpenCADD-KLIFS only (instead of the full package and all its dependencies) #111 #116 #118

Fixes

  • Pin jsonschema to versions below 4.0.0 to work around version issues with bravado; once these issues are resolved remove this pin (more details in issue #109)
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