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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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.sdf of only clusters leads
#38
eneas77
closed
1 year ago
3
Converting list of DLG files to SDF: AttributeError
#37
pducrot
closed
1 year ago
7
Rdkit kekulize error
#36
BJWiley233
closed
1 year ago
2
Quick question with mk_copy_coord.py
#35
KSUN63
closed
1 year ago
2
AssertionError when transfer mol2 file to pdbqt file
#34
songyingit
closed
1 year ago
2
Meeko doesn't handle rings correctly
#33
SynchronyML
closed
1 year ago
3
updated docs for v0.4.0
#32
diogomart
closed
1 year ago
0
Break long SMILES REMARKS to fit under 255 characters
#31
diogomart
closed
1 year ago
1
About parameters of pseudoatoms CGn and Gn for further Autogrid4
#30
songyingit
closed
1 year ago
5
`PDBQTMolecule` from `.pdbqt` error: 'numpy.ndarray' object has no attribute 'append'
#29
linminhtoo
closed
1 year ago
2
ATOM syntax incorrect: "CG0" is not a valid AutoDock type
#28
gkxiao
closed
1 year ago
2
AttributeError: 'PDBQTMolecule' object has no attribute 'export_rdkit_mol'
#27
BJWiley233
closed
1 year ago
8
Meeko does not add water molecules to some ligands
#26
isilkajun
closed
1 year ago
3
require input mol to be 3D
#25
diogomart
closed
1 year ago
1
IndexError: End of sequence hit
#24
alyferryhalo
closed
1 year ago
1
mk_copy_coords.py template not working
#23
eneas77
closed
1 year ago
1
How to use arg "--add_index_map"?
#22
Yongrui-Wang
closed
2 years ago
2
Flexres smarts
#21
althea-hansel
closed
1 year ago
0
bug fix for arg smiles template
#20
althea-hansel
closed
2 years ago
1
Added method to make RDKit property mol
#19
althea-hansel
closed
2 years ago
0
Phosphate group - warning O.co2 with non C.2 or S.o2 neighbor.
#18
missuse
closed
2 years ago
1
fix free_energies not parsed in ADGPU run
#17
sunhwan
closed
2 years ago
1
RuntimeError("Molecule not OK, refusing to write PDBQT\n\nLOG:\n%s" % self.log)
#16
AKBforever
closed
2 years ago
2
Export flexible residues from PDBQTMol
#15
althea-hansel
closed
2 years ago
0
RuntimeError: Can't handle 3 explicit H for each heavy atomin noH mol.
#14
davidyanglee
closed
1 year ago
2
Flexible residues can be handled apart from ligand
#13
althea-hansel
closed
2 years ago
0
pH Specification for mk_prepare_ligand.py as described by AutoDockVina?
#12
DKchemistry
closed
2 years ago
1
--pH argument not working anymore?
#11
naeemmrz
closed
2 years ago
1
ATOM 'G' created by mk_prepare_ligand.
#10
luwei0917
closed
2 years ago
2
Perhaps an API change in RDKit
#9
everburstSun
closed
2 years ago
3
NotImplementedError in OBMoleculeSetup.get_equivalent_atoms()
#8
avnikonenko
closed
2 years ago
2
PDBQT tree error (rigid amidine)
#7
gkxiao
closed
2 years ago
2
Fixed github actions
#6
jeeberhardt
closed
2 years ago
0
SMILES as REMARK in PDBQT to export RDKit mol
#5
diogomart
closed
2 years ago
1
Moved mk_config.py functionality into MoleculePreparation itself
#4
diogomart
closed
2 years ago
0
PDB reading problem
#3
avnikonenko
closed
2 years ago
2
Meeko Conda install not working
#2
qqq12a
closed
2 years ago
2
Problem with pdb format
#1
avnikonenko
closed
2 years ago
5
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