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23 Open 104 Closed
23 Open 104 Closed
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Issues list

update_H_positions duplicated in linked_rdkit_chorizo.py
#182 opened Oct 1, 2024 by diogomart v0.6.0
@diogomart
RDKit's Chem.MolFromPDBBlock ignores atoms if AltLoc is not ' ' or 'A' or '1' enhancement New feature or request
#181 opened Oct 1, 2024 by rwxayheee v0.6.0
@diogomart
adjacent_res_smarts requires more atoms in adjacent_mol than capping residues (NME, ACE, phosphate) can provide
#180 opened Sep 29, 2024 by rwxayheee v0.6.0
@rwxayheee
Use of mk_prepare_receptor.py instead of prepare_receptor in Vina basic docking
#169 opened Sep 19, 2024 by xavgit
1
Blunt sidechains for mk_prepare_receptor? enhancement New feature or request
#164 opened Sep 11, 2024 by rwxayheee
@rwxayheee
1
Can't serialize MoleculeSetup dihedrals to JSON
#151 opened Aug 14, 2024 by diogomart Meeko Refactoring Project
Covalent Docking
#146 opened Aug 8, 2024 by kunal19977835
23
Redo Flexibility Model Structure in Meeko refactor Improvements to the code without necessarily adding features
#144 opened Jul 26, 2024 by psharma-sr Meeko Refactoring Project
@psharma-sr
NameError Encountered as Using mk_prepare_ligand.py with Argument --multimol_prefix
#142 opened Jul 26, 2024 by proline8314 v0.6.0
3
mk_export embeds information in string enhancement New feature or request
#138 opened Jul 11, 2024 by mattholc
1
Meeko Documentation documentation Improvements or additions to documentation
#135 opened Jun 20, 2024 by psharma-sr v0.6.0
Remove molsetup ring attributes that are not needed
#132 opened Jun 12, 2024 by diogomart Meeko Refactoring Project
@psharma-sr
Export entire receptor with updated positions of flexible sidechains
#131 opened Jun 11, 2024 by diogomart
Meeko CLI Revision enhancement New feature or request refactor Improvements to the code without necessarily adding features
#130 opened Jun 11, 2024 by psharma-sr v0.6.0
Improve Test Coverage for JSON Encoders and Decoders good first issue Good for newcomers test coverage Increasing test coverage
#128 opened May 31, 2024 by psharma-sr Meeko Refactoring Project
nitriles are rotatable
#127 opened May 31, 2024 by diogomart
Covalent docking using autodock gpu with ligand prepared by mk_prepare_ligand.py
#104 opened Apr 24, 2024 by lovenicole
12
centroid offsite atoms enhancement New feature or request
#95 opened Mar 27, 2024 by diogomart
citation
#75 opened Nov 9, 2023 by tubiana
2
mk_prepare_ligand.py should return a non-0 exit code if it failed to create the output enhancement New feature or request
#64 opened Aug 14, 2023 by xrobin v0.6.0
enumerate rotamers of tertiary amides with different substituents enhancement New feature or request
#52 opened Jul 13, 2023 by diogomart
@mattholc
Missing name line in REMARK lines enhancement New feature or request
#50 opened Jun 27, 2023 by gkxiao v0.6.0
1
retaining unique atom names in the .pdbqt file enhancement New feature or request
#47 opened May 8, 2023 by alfredoq v0.6.0
ProTip! Adding no:label will show everything without a label.