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new version for pdb2pdbqt #117

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zhengh96 merged 38 commits intodptech-corp:maindptech-corp/Uni-Dock:mainfrom zhangplpl:mainzhangplpl/Uni-Dock:mainCopy head branch name to clipboardAug 6, 2024

+6,602,876-21,669

Commits

Commits on Apr 7, 2024

• for receptor pdb conver to pabqt

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• pdbtopdbqt

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• changed unidock.py

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• del docking_grids_generator_old.py and schrodinger_atom_types.py, changed protein_pdbqt_writer.py

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• del protein_prep/pdb2pdbqt.py

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• changed import path

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Commits on Apr 8, 2024

• changed test_receptor_processor.py

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• changed test_proprep.py and for mcdock.py del pdb2pdbqt add receptor_processor

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• [bugfix] escape some pyright warnings and fix ad4 option parsing in autogrid runner

  

  Hong-Rui Lin

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• [feature] rename file names for templates

  

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• [bugfix] add missing import

  

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• [bugfix] add required dependencies

  

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Commits on Apr 9, 2024

• pyproject.toml: add some dir; mcdock.py,unidock_pipeline.py: Path-->str

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• unidock.py: del line 37

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• Merge branch 'main' into main

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• [bugfix] ad4 map path

  

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• [feature] receptor preprocessor options, deprecated PDBQT file format as receptor input

  

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Commits on Apr 12, 2024

• Merge branch 'main' into main

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• [feature] dependencies

  

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• add_argument

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• change receptor_preprocessor_runner.py args.covalent_residue_atom_info

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Commits on Apr 15, 2024

• [feature] remove autogrid runner usage

  

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• [bugfix] autogrid ruuner remove

  

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Commits on Apr 16, 2024

• [feature] ad4 map unit test

  

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• [bugfix] receptor processor option

  

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• [bugfix] pocket option

  

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• [bugfix] receptor option

  

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• [bugfix] mcdock test

  

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• [bugfix] ut option

  

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• changed : resiudue chain id; or atom type; or alternative position

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• Merge branch 'main' of github.com:zhangplpl/Uni-Dock into main

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• [bugfix] mcdock args

  

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• [bugfix] unidock pipeline option

  

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Commits on Apr 17, 2024

• [bugfix] upfate test case pdb

  

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Commits on May 15, 2024

• [feature] update covalent receptor preparation for watvina/unidock style covalnt docking

  

  Hong-Rui Lin

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• Merge branch 'main' into main

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Commits on Aug 6, 2024

• Merge remote-tracking branch 'upstream/main'

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• fix:pyright check; build:openmm with cuda-version

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