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fpocketR 1.3.0

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@VonBoss VonBoss released this 21 Jul 08:30
· 68 commits to main since this release
1.3.0
0b01e2d
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Learn about vigilant mode.

New features

  • Add the --align-ligand feature to align apo and holo structures to visualize the alignment of pockets and ligand binding sites.
  • Add the --knownnt argument to classify known pockets in apo RNA structures
  • Added pocket density figures for mutlistate analysis
  • Added demonstration workflows for bash, snakemake, and modeled RNA structures from CASP16
  • Integrated testing on commit for MacOS 13 (x86_64) and Ubuntu:latest (x86_64)

Fixes

  • Fixed conda executable path (issue #2). fpocketR >= 1.3.0 should support conda/miniconda/microconda
  • Rewrote documentation and added READTHEDOCS
  • Improved installation process. The recommended installation in now conda + pip
  • Replaced rcsb.org (RETIRED) with www.ebi.ac.uk for ligand .sdf file requests
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