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35 Open 152 Closed
35 Open 152 Closed
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Issues list

Clean up and move the scripts for hydrated docking into Meeko
#308 opened Jan 11, 2025 by rwxayheee
Mk_prepare_ligand fails for Vanadium-containing ligands
#307 opened Jan 9, 2025 by frgoe003
@rwxayheee
1
(Install problem, with a quick solution) TypeError: canonicalize_version() got an unexpected keyword argument 'strip_trailing_zero' installation
#303 opened Jan 6, 2025 by rwxayheee
@rwxayheee
Missing Meeko instalation instruction in Basic Docking Tutorial. documentation Improvements or additions to documentation
#302 opened Dec 30, 2024 by radifar
@rwxayheee
Triply protonated N-terminal amines should not be modeled blunt
#300 opened Dec 27, 2024 by diogomart
5
raise error if user-specified receptor template does not match even if allow_bad_res=True
#299 opened Dec 27, 2024 by diogomart
Templates stored within Polymer
#293 opened Dec 24, 2024 by rwxayheee
Skip writing boron-silicon-atom_par.dat from mk_prepare_receptor.py ; add the dat to JSON files in meeko/data/
#282 opened Dec 13, 2024 by rwxayheee
Excess (padding) hydrogens in the exported PDB from mk_export.py bug Something isn't working
#280 opened Dec 12, 2024 by rwxayheee
1
@rwxayheee
Name and suffix do not contribute to output filenames when output.output_filename is not None:mk_prepare_ligand.py outputs (overwrites) prepared covalent ligands at different residues to the same file refactor Improvements to the code without necessarily adding features
#278 opened Dec 11, 2024 by rwxayheee
1
@rwxayheee
1
Reduce overhead in preperation refactor Improvements to the code without necessarily adding features
#275 opened Dec 10, 2024 by rwxayheee
1
@rwxayheee
3
RuntimeError: expected only 1 added H per heavy atom, maybe deleted element had double bond to this heavy atom
#267 opened Dec 7, 2024 by accibio
1
7
Receptor charge from PQR enhancement New feature or request
#264 opened Dec 4, 2024 by rwxayheee
@rwxayheee
Support for metal atoms
#252 opened Nov 19, 2024 by frgoe003
1
@rwxayheee
6
restrict rdkit version to those that support mol.HasQuery()
#246 opened Nov 15, 2024 by diogomart
How to cite Meeko?
#236 opened Nov 12, 2024 by and-tos
1
Remove python < 3.12 from setup.py, clarify prody installation from docs
#232 opened Nov 12, 2024 by diogomart
Report (raise warning or error for) lone hydrogens from bad input PDB
#231 opened Nov 11, 2024 by rwxayheee
1
@rwxayheee
1
Update polymer/chorizo padded molecule with positions from adjacent residue when there are multiple bonds between a pair of residues
#215 opened Oct 26, 2024 by diogomart
Cache templates downloaded from CCD
#209 opened Oct 23, 2024 by diogomart
1
@rwxayheee
add insertion code (icode) to BEGIN_RES keyword in flexres pdbqt
#201 opened Oct 15, 2024 by diogomart
write receptor json by default if flexres
#196 opened Oct 14, 2024 by diogomart
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
@rwxayheee
1
Blunt sidechains for mk_prepare_receptor? enhancement New feature or request
#164 opened Sep 11, 2024 by rwxayheee
@rwxayheee
1
Covalent Docking
#146 opened Aug 8, 2024 by kunal19977835
23
ProTip! Updated in the last three days: updated:>2025-01-09.