Ecosyste.ms: Issues

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GitHub / volkamerlab/KinaseFocusedFragmentLibrary issues and pull requests

#36 - Updated KinaseFocusedLibrary

Pull Request - State: closed - Opened by kabu00002 over 1 year ago - 1 comment

#35 - installation and fragment library

Issue - State: closed - Opened by dgcovell over 1 year ago - 2 comments

#34 - Store correct BRICS environments per fragment

Pull Request - State: closed - Opened by AndreaVolkamer over 1 year ago

#33 - Some ligands can not be reconstructed

Issue - State: closed - Opened by AndreaVolkamer over 1 year ago
Labels: bug

#32 - ResolvePackageNotFound: - pymol

Issue - State: open - Opened by kabu00002 over 1 year ago

#31 - Store the ligand to fragment mapping

Issue - State: closed - Opened by mbackenkoehler about 2 years ago - 1 comment
Labels: enhancement

#30 - Code refactoring with OpenCADD-KLIFS/pocket

Issue - State: open - Opened by dominiquesydow over 2 years ago

#29 - KLIFS download is missing KLIFS_export.csv

Issue - State: closed - Opened by mbackenkoehler over 2 years ago - 2 comments

#28 - Rerun code base with new data and new use cases

Pull Request - State: closed - Opened by dominiquesydow over 2 years ago - 1 comment

#26 - Recombination: Allow for empty subpocket pools

Issue - State: closed - Opened by dominiquesydow over 2 years ago

#25 - Do not save matched indicies (counts only)

Pull Request - State: closed - Opened by dominiquesydow over 4 years ago - 1 comment

#24 - Prepare ChEMBL dataset

Pull Request - State: closed - Opened by dominiquesydow over 4 years ago

#23 - Save preprocessing output to `fragment_library` folder

Issue - State: closed - Opened by dominiquesydow over 4 years ago

#22 - Get highest similarity between ligand and ChEMBL

Pull Request - State: closed - Opened by dominiquesydow over 4 years ago

#21 - Separate library and application layer

Pull Request - State: closed - Opened by dominiquesydow over 4 years ago

#20 - Update input/output file system structure

Pull Request - State: closed - Opened by dominiquesydow over 4 years ago - 1 comment

#19 - Recombination output: text instead of pickle

Pull Request - State: closed - Opened by dominiquesydow over 4 years ago - 1 comment

#18 - Wrong connectivity for atoms with multiple dummy atoms

Pull Request - State: closed - Opened by dominiquesydow almost 5 years ago

#17 - Ligand analysis: Substructure of original ligand?

Issue - State: closed - Opened by dominiquesydow almost 5 years ago - 1 comment

#16 - Specify __init__.py imports

Pull Request - State: closed - Opened by dominiquesydow almost 5 years ago

#15 - Specify * imports

Issue - State: closed - Opened by dominiquesydow almost 5 years ago - 2 comments

#14 - Enhance CLI entry points

Issue - State: open - Opened by dominiquesydow almost 5 years ago

#13 - Rename package?

Issue - State: open - Opened by dominiquesydow almost 5 years ago - 2 comments

#12 - Fragment analysis step: List needed notebooks in README

Issue - State: closed - Opened by dominiquesydow almost 5 years ago

#11 - Ligand analysis step: Check CLI input files

Issue - State: open - Opened by dominiquesydow almost 5 years ago - 1 comment

#10 - Set up package and CLI entry point

Pull Request - State: closed - Opened by dominiquesydow almost 5 years ago - 2 comments

#9 - Recombination step: Add input flexibility

Issue - State: open - Opened by dominiquesydow almost 5 years ago - 1 comment

#8 - [Do not merge] Review full code

Pull Request - State: closed - Opened by dominiquesydow about 5 years ago - 2 comments

#7 - Cookiecutter

Pull Request - State: closed - Opened by paulaju about 5 years ago

#6 - Development mode

Issue - State: closed - Opened by paulaju about 5 years ago - 1 comment

#5 - Valid subpocket connections

Pull Request - State: closed - Opened by paulaju over 5 years ago

#4 - [Do not merge] Hydrogen bonds

Pull Request - State: closed - Opened by paulaju over 5 years ago - 1 comment

#3 - BRICS rules in recombination

Pull Request - State: closed - Opened by paulaju over 5 years ago

#2 - Package structure -> apply MolSSI's cookiecutter

Issue - State: closed - Opened by jaimergp over 5 years ago - 1 comment

#1 - Memory opt

Pull Request - State: closed - Opened by paulaju over 5 years ago - 1 comment