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Acellera
/
moleculekit
MoleculeKit: Your favorite molecule manipulation kit
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various minor speed optimizations for moleculekit
#87
stefdoerr
closed
2 years ago
1
RuntimeError: Zero box size detected in `Molecule.box`. Cannot wrap simulation.
#86
aqred1
closed
2 years ago
1
Updated all license headers
#85
stefdoerr
closed
2 years ago
0
Build nonstandard
#84
stefdoerr
closed
2 years ago
0
reading ligand cif
#83
MaciejMajew
closed
2 years ago
4
systemPrepare issues with terminal HIS residues
#82
stefdoerr
closed
1 year ago
2
Error "pdb2pqr" not installed
#81
laurasansc
closed
2 years ago
8
New preparation
#80
stefdoerr
closed
2 years ago
1
flipping side chain orientations
#79
alejandrovr
opened
2 years ago
4
OpenBabel warning
#78
ndnng
closed
1 year ago
2
What are the VoxelDescriptors?
#77
ndnng
closed
3 years ago
1
Warning when `atomselect`-ing from molecules with >=100 atoms
#76
cisert
closed
3 years ago
6
fatal error: 'ios' file not found on MacOS
#75
tonigi
closed
3 years ago
0
Deprecation of numpy.int
#74
raimis
closed
3 years ago
1
Error voxelizing protein with 'GLY'
#73
zarif101
closed
2 years ago
7
Python 3.8 package
#72
raimis
closed
2 years ago
1
Try to fix the cython deployment
#71
stefdoerr
closed
3 years ago
0
How to cite moleculekit?
#70
mgarort
closed
3 years ago
2
Hbonds calculator
#69
stefdoerr
closed
3 years ago
0
Molecule from SDF file cannot be constructed if there are >100 atoms/bond
#68
cisert
closed
3 years ago
2
Added custom number of features and custom feature names to tools.voxeldescriptors.viewVoxelFeatures
#67
cisert
closed
3 years ago
0
viewVoxelFeatures uses hardcoded set of features
#66
cisert
closed
3 years ago
6
Error in atom typing
#65
shikhar2333
closed
3 years ago
2
Update installation conda command
#64
alejandrovr
closed
3 years ago
0
smallmol containing Hs
#63
z-linlinlin
closed
3 years ago
6
Azure CI
#62
stefdoerr
closed
3 years ago
0
Error on loading moleculekit (tmalign.dll?)
#61
NAEV95
closed
3 years ago
1
Error with getVoxelDescriptors
#60
kamilla0503
closed
3 years ago
5
Error .view() for ligand
#59
cuzzo87
closed
3 years ago
2
Erro with voxelization
#58
cuzzo87
closed
3 years ago
3
Error Smallmol reading file in jupyter-notebook
#57
cuzzo87
closed
3 years ago
8
openbabel update
#56
PyeongKim
closed
3 years ago
4
element Cg not found
#55
PyeongKim
closed
3 years ago
1
VMD visualization does not pop up
#54
mgarort
closed
4 years ago
8
problem with prepareProtein
#53
drewaight
closed
4 years ago
3
additional tools
#52
alejandrovr
closed
4 years ago
1
tmalign.dll can't be found
#51
caiyingchun
closed
4 years ago
1
Issues with prepareProteinForAtomtyping
#50
zrt
closed
4 years ago
1
FIX: collision error, https://github.com/Acellera/moleculekit/issues/48
#49
churnikov
closed
4 years ago
1
mol.append with collisions issue
#48
stefdoerr
closed
4 years ago
0
Issue with vmd viewer
#47
pkiruba
closed
4 years ago
1
SmallMol issue with writing multiple frames
#46
stefdoerr
opened
4 years ago
0
Error in Molecule and Smallmol while working with PDBBind dataset
#45
hassanmohsin
closed
4 years ago
8
Chloride converted to carbon
#44
cuzzo87
closed
4 years ago
2
Wrapping a whole trajectory
#43
stefdoerr
closed
4 years ago
1
Make clear that distances care about molecule chains
#42
stefdoerr
closed
4 years ago
1
Issue with mol.time mol.step
#41
stefdoerr
opened
4 years ago
2
Pydantic Models
#40
dgasmith
closed
4 years ago
2
Errors on .so file loading
#39
stefdoerr
closed
4 years ago
1
Make ipython a requirement
#38
giadefa
closed
4 years ago
8
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