issues
search
forlilab
/
Meeko
Interface for AutoDock, molecule parameterization
https://meeko.readthedocs.io/
GNU Lesser General Public License v2.1
204
stars
49
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Possible unsupported residue names in Gromacs (.rtf) or from Schrodinger
#253
rwxayheee
opened
2 days ago
0
Support for metal atoms
#252
frgoe003
opened
2 days ago
4
mk_prepare_receptor.py: 'load_atom_params' need to suffixed with .json
#251
frgoe003
closed
3 days ago
4
Calling the command line script failed
#250
shadowsdb
closed
3 days ago
2
uniformize os.linesep as eol (no pathlib.os in Python 3.13)
#249
diogomart
closed
4 days ago
0
Minor writing fixes for some posts on doc
#248
rwxayheee
closed
5 days ago
1
minor improvements to docs
#247
diogomart
closed
5 days ago
0
restrict rdkit version to those that support mol.HasQuery()
#246
diogomart
opened
6 days ago
0
Export pdb rdkitflexres
#245
althea-hansel
closed
5 days ago
0
add test and example data to manifest.in
#244
diogomart
closed
6 days ago
0
refactor polymer.parameterize to run on individual monomer
#243
diogomart
closed
1 week ago
0
type aniline-like N in triazene as N, not NA
#242
diogomart
closed
1 week ago
0
add meeko/data/params/* to MANIFEST.in
#241
diogomart
closed
1 week ago
2
Atom type definition maybe not correct for "CCNN=NC"
#240
rongfengzou
closed
1 week ago
3
ATOM syntax incorrect: "CG0" is not a valid AutoDock type.
#239
SawanKumar23
closed
1 week ago
1
fix link to readthedocs, fix cli help msg
#238
diogomart
closed
1 week ago
0
fixup tutorial files
#237
rwxayheee
closed
6 days ago
0
How to cite Meeko?
#236
and-tos
opened
1 week ago
1
Link to readthedocs is broken
#235
and-tos
closed
1 week ago
2
Fixup tutorial files in read-the-doc
#234
rwxayheee
closed
5 days ago
1
Small problem with delete_atom or molsetup.Atom
#233
rwxayheee
opened
1 week ago
0
Remove python < 3.12 from setup.py, clarify prody installation from docs
#232
diogomart
opened
1 week ago
0
Report (raise warning or error for) lone hydrogens from bad input PDB
#231
rwxayheee
opened
1 week ago
1
update offatom test to 0-based indexing
#230
diogomart
closed
1 week ago
1
Update docs
#229
diogomart
closed
1 week ago
1
Add documentation for the command-line scripts
#228
rwxayheee
closed
1 week ago
1
Readthedocs
#227
diogomart
closed
2 weeks ago
0
Prep v0.6.0
#226
diogomart
closed
2 weeks ago
5
fix importlib.resources.files for py3.9 (on mac?)
#225
diogomart
closed
2 weeks ago
0
Keep partial charges from mol2 ligand file
#224
tcaceresm
opened
2 weeks ago
1
Easy creation of ResidueChemTemplates
#223
diogomart
closed
2 weeks ago
6
R.I.P. Chorizo
#222
diogomart
closed
2 weeks ago
0
mk_prepare_receptor --write_pdb uses only first character of filename
#221
diogomart
closed
2 weeks ago
2
expose --charge_model to mk_prepare_ligand
#220
diogomart
closed
2 weeks ago
1
Fixes to export covalent (two-point attached) docking results
#219
rwxayheee
closed
2 weeks ago
4
use absolute import to import covalent_radius in chemtemgen.py
#218
rwxayheee
closed
2 weeks ago
2
docs: remove extra line
#217
bilalshaikh42
closed
3 weeks ago
1
Add residue templates to disambiguate Amber resname and CCD names
#216
rwxayheee
closed
3 weeks ago
3
Update polymer/chorizo padded molecule with positions from adjacent residue when there are multiple bonds between a pair of residues
#215
diogomart
opened
3 weeks ago
0
Question about the values assigned to exhaustiveness and num_modes
#214
xavgit
closed
3 weeks ago
3
more than one bond between consecutive cystines
#213
rwxayheee
closed
3 weeks ago
4
Issue with Atom Types in Ligand File for AutoDock Vina (GPU)-2.1
#212
aashuph16221
closed
3 weeks ago
3
Blunt end fix
#211
rwxayheee
closed
2 weeks ago
10
Resolve residue name conflicts with Amber inputs by adding ambiguous definitions to default templates
#210
rwxayheee
closed
3 weeks ago
1
Cache templates downloaded from CCD
#209
diogomart
opened
4 weeks ago
0
minor fix in error messages from mk_prepare_ligand stdout pdbqt
#208
diogomart
closed
4 weeks ago
0
Add HEM (and similar ones) to default chemical template
#207
rwxayheee
closed
1 month ago
2
Guess linker
#206
rwxayheee
closed
3 weeks ago
21
mk_prepare_receptor in autodock vina basic docking colab example?
#205
42DegNorth
closed
1 month ago
4
Allow template fetching
#204
rwxayheee
closed
1 month ago
11
Next