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Covalent docking using autodock gpu with ligand prepared by Improvements to the code without necessarily adding features
mk_prepare_ligand.py
refactor
#104
opened Apr 24, 2024 by
lovenicole
Triply protonated N-terminal amines should not be modeled blunt
#300
opened Dec 27, 2024 by
diogomart
Parameterization issue for protein receptor + Zn ion with espaloma charges
#310
opened Jan 15, 2025 by
itaneja2
Reduce overhead in preperation
refactor
Improvements to the code without necessarily adding features
#275
opened Dec 10, 2024 by
rwxayheee
Use residue template matching to prepare ligands in PDB format
enhancement
New feature or request
#317
opened Feb 13, 2025 by
diogomart
restrict rdkit version to those that support mol.HasQuery()
documentation
Improvements or additions to documentation
installation
#246
opened Nov 15, 2024 by
diogomart
Name and suffix do not contribute to output filenames when output.output_filename is not None:Improvements to the code without necessarily adding features
mk_prepare_ligand.py
outputs (overwrites) prepared covalent ligands at different residues to the same file
refactor
#278
opened Dec 11, 2024 by
rwxayheee
Report (raise warning or error for) lone hydrogens from bad input PDB
#231
opened Nov 11, 2024 by
rwxayheee
Include screening examples in doc
documentation
Improvements or additions to documentation
enhancement
New feature or request
#192
opened Oct 12, 2024 by
rwxayheee
1 of 2 tasks
Blunt sidechains for mk_prepare_receptor?
enhancement
New feature or request
#164
opened Sep 11, 2024 by
rwxayheee
mk_export embeds information in string
enhancement
New feature or request
#138
opened Jul 11, 2024 by
mattholc
Remove possibly unnecessary attributes in Atom class, and add_atom method
#316
opened Feb 13, 2025 by
diogomart
Format Docstrings to a Consistent Style for Auto-generation of API Documentation
documentation
Improvements or additions to documentation
#314
opened Jan 27, 2025 by
rwxayheee
raise error if user-specified receptor template does not match even if allow_bad_res=True
#299
opened Dec 27, 2024 by
diogomart
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