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Commits on Mar 13, 2025

• Update README.md (#49)

  fwaibl

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  162a7c8

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Commits on Mar 7, 2025

• Remove print statement from PDBAtom in pdb.py (#47)

  eliottpark

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  49398b6

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Commits on Feb 25, 2025

• Fix help message in commandline_electrostatic.py (#45)

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  fwaibl

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  72713f1

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Commits on Feb 5, 2025

• Fix the scaling of the hydrophobicity output, and add a unit test (#42)

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  fwaibl

  and

  Franz Waibl

  authored
  b6cd70c

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Commits on Jan 29, 2025

• Add option to output all residues involved in each patch (#32)

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  vhoer

  and

  Franz Waibl

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  97b9376

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Commits on Jan 17, 2025

• Change units in electrostatics script to nm (#36)

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  fwaibl

  and

  Franz Waibl

  authored
  142df87

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Commits on Sep 19, 2024

• Update README.md hydrophobic example

  fwaibl

  authored
  c1601a8

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Commits on Sep 6, 2024

• Merge pull request #33 from liedllab/store-patches

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  fwaibl

  authored
  6ba6957

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Commits on Aug 30, 2024

• Store patches, change surface writeout, a bugfix

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  Franz Waibl

  committed
  9ba5300

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Commits on Mar 26, 2024

• Merge pull request #30 from CalounovaT/use-pdb2pqr-whitespace

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  vhoer

  authored
  65da35b

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• Use --whitespace for pdb2pqr

  CalounovaT

  authored
  7421f6b

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Commits on Mar 11, 2024

• Merge pull request #23 from adam-kral/return-output

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  vhoer

  authored
  c7f0fc7

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• Make --out optional in commandline_hydrophobic

  

  Franz Waibl

  committed
  551b792

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Commits on Mar 8, 2024

• change returned vertices to all, not just patch assigned in commandline_electrostatic.py

  

  Adam Kral

  committed
  3368dcf

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• Make pep_patch_hydrophobic Python-scriptable, and some minor changes

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  Franz Waibl

  committed
  7a8622f

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• Merge branch 'main' into return-output

  

  Franz Waibl

  committed
  2bf1ed0

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Commits on Mar 5, 2024

• Merge pull request #29 from liedllab/fix-ses

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  vhoer

  authored
  d7e9bb1

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• Fix a bug in the gisttools-based SES calculation

  

  Franz Waibl

  committed
  b778261

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Commits on Feb 26, 2024

• Merge branch 'liedllab:main' into return-output

  adam-kral

  authored
  0b8d1b8

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Commits on Feb 14, 2024

• Merge pull request #26 from liedllab/UpdateREADME

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  fwaibl

  authored
  04e8644

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• Update README.md

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  vhoer

  authored
  ff1faca

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Commits on Feb 13, 2024

• Allow for both apbs.dx and apbs-PE0.dx as valid dx file names (#24)

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  vhoer

  authored
  2f1bf4a

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• Create Python interface for the functionality of commandline_electrostatic

  

  Franz Waibl

  committed
  ac51236

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Commits on Feb 12, 2024

• Merge remote-tracking branch 'root/main' into return-output

  

  Adam Kral

  committed
  252e099

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• Create common trajectory loading functions for both scripts (#21)

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  4 peopleauthored
  4f681c1

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• Return output in main function for electrostatic and hydrophobic

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  Adam Kral

  committed
  7b44533

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Commits on Feb 8, 2024

• Merge pull request #20 from liedllab/Add-citation

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  vhoer

  authored
  828a67f

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Commits on Jan 10, 2024

• Merge pull request #19 from liedllab/ph_and_ions

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  fwaibl

  authored
  a17fd45

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Commits on Jan 8, 2024

• Update README.md

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  vhoer

  authored
  baf37c3

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• Update README.md

  vhoer

  authored
  e0ff950

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• Update README.md

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  vhoer

  authored
  a9b0a08

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Commits on Jan 5, 2024

• Add msms_wrapper to requirements.txt

  

  Franz Waibl

  committed
  e562d0d

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• Enable msms for surface calculations if it is installed

  

  Franz Waibl

  committed
  addb039

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Commits on Dec 22, 2023

• Allow using pH and different ions

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  Franz Waibl

  committed
  2b6c871

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• Merge pull request #16 from liedllab/change-npz-format

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  fwaibl

  authored
  531f628

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