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forlilab
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Meeko
Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
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calc_box function fails to handle some PDBQT formatting
#137
rkosai
closed
26 minutes ago
7
LinkerRDKitChorizo cannot process PRO residue
#136
HaoLan-compchem
opened
6 days ago
1
Meeko Documentation
#135
psharma-sr
opened
2 weeks ago
0
Udate PyPI link in README.md
#134
WesleyAC
opened
2 weeks ago
0
Refactored receptor class (chorizo) to generalize beyond proteins
#133
diogomart
opened
3 weeks ago
0
Remove molsetup ring attributes that are not needed
#132
diogomart
opened
3 weeks ago
0
Export entire receptor with updated positions of flexible sidechains
#131
diogomart
opened
3 weeks ago
0
Meeko CLI Revision
#130
psharma-sr
opened
3 weeks ago
0
incorrect flexibility model for macrocycle with both breakable and unbreakable rings
#129
diogomart
closed
1 month ago
1
Improve Test Coverage for JSON Encoders and Decoders
#128
psharma-sr
opened
1 month ago
0
nitriles are rotatable
#127
diogomart
opened
1 month ago
0
Non-covalent complex docking to a receptor using AutoDock suite of programs
#126
Hariharan-Annadurai-bit
opened
1 month ago
0
fix mk_prepare_receptor.py file name
#125
k-ujihara
closed
1 month ago
0
LinkedRDKitChorizo disappeared on re-installation...
#124
hrp1000
opened
1 month ago
9
Added option to put pdbqts into subdirectories
#123
allisonbarkdull
opened
1 month ago
0
Unable to import meeko
#122
deb-m
closed
1 month ago
1
Fix import error by replacing rdkit.six with io.StringIO
#121
SergeiNikolenko
closed
1 month ago
1
check molecule consists of a single fragment and has no queries
#120
diogomart
opened
1 month ago
1
Update classifier
#119
fabaff
closed
1 month ago
0
Error when converting molecules derived from multimolecular archives
#118
davidoskky
opened
1 month ago
1
Fix charge parsing
#117
diogomart
opened
2 months ago
0
PDBQT parsing for receptors removes charge sign
#116
bradakta
opened
2 months ago
3
Update mk_prepare_ligand.py --add_index_map
#115
Klaborator
closed
2 months ago
1
Macrocycle simplify
#114
diogomart
closed
1 month ago
1
Setting args.add_index_map on L343 and L357
#113
Klaborator
closed
2 months ago
1
mk_prepare_ligand.py rdkit.six autodockVina
#112
HeheHahaHoHoHo
closed
2 months ago
4
mk_prepare_ligand
#111
HeheHahaHoHoHo
closed
2 months ago
0
--add_index_map flag is not functional
#110
Klaborator
closed
2 months ago
5
Refactoring Molecule Setups
#109
psharma-sr
opened
2 months ago
0
Error when running mk_prepare_ligand.py: TypeError: can't multiply sequence by non-int of type 'Forward'
#108
yipy0005
closed
2 months ago
2
API CHANGE PDBQTReceptor init from string
#107
diogomart
closed
2 months ago
1
optionally allow breaking macrocycle bonds with A atom types
#106
diogomart
closed
2 months ago
1
NaNs from meeko.MoleculePreparation for HEM downloaded from PDBeChem
#105
hrp1000
closed
1 month ago
6
Covalent docking using autodock gpu with ligand prepared by `mk_prepare_ligand.py`
#104
lovenicole
opened
2 months ago
11
Ligand preparation for covalent docking with mk_prepare_ligand.py
#103
lovenicole
closed
2 months ago
2
rigid ligand docking
#102
alfredoq
closed
2 months ago
4
TypeError: unsupported operand type(s) for *: 'object' and 'Forward'
#101
HaoLan-compchem
opened
2 months ago
4
Water bond angle not correct
#100
althea-hansel
opened
2 months ago
3
Wrong atom types generated
#99
vwcruzeiro
closed
2 months ago
3
Preserving original charges when converting MOL2 to PDBQT
#98
vwcruzeiro
closed
2 months ago
4
mk_prepare_ligand.py returns "molecule has implicit hydrogens (name=)"
#97
farmaceut
closed
2 months ago
2
RDKit v2024 breaks meeko
#96
Tonylac77
closed
3 months ago
1
centroid offsite atoms
#95
diogomart
opened
3 months ago
0
mk_prepare_ligand.py fails with SDF downloaded from PDBE
#94
hrp1000
closed
3 months ago
1
Meeko fails to recognize `A` atom type from PDBQT
#93
althea-hansel
closed
3 months ago
3
Change `bad_charge_ok` to `set_bad_charges_to_zero` in `writer.py`
#92
amorehead
opened
3 months ago
0
Gracefully handle `nan` or `inf` charges in `molsetup.py`
#91
amorehead
closed
3 months ago
4
reject rdkit mols with queries
#90
diogomart
opened
4 months ago
0
`ValueError: Could not find atomic number for Hn Hn`
#89
eunos-1128
closed
4 months ago
2
Differences from tools provided in ADFRsuite
#88
eunos-1128
closed
3 weeks ago
2
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