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Acellera
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moleculekit
MoleculeKit: Your favorite molecule manipulation kit
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Fix wrapping bug
#135
stefdoerr
closed
8 months ago
0
free GC references so that objects are deleted faster
#134
stefdoerr
closed
8 months ago
0
`atomselect` improvements
#133
stefdoerr
opened
8 months ago
0
Improvements to parameterizable dihedral detection
#132
stefdoerr
closed
9 months ago
0
numpy version, infinite loop when calling Molecule
#131
duerrsimon
closed
9 months ago
2
Editing velocity files
#130
Saleh-OM4R
closed
10 months ago
2
CIF improvement
#129
stefdoerr
closed
11 months ago
0
fix a couple of cache-related exceptions
#128
tonigi
closed
1 year ago
2
ValueError: Unable to debump biomolecule. Biomolecular structure is incomplete: Found gap in biomolecule structure for atom ATOM
#127
Spartanzhao
closed
1 year ago
6
Failed to parse selection resid<200
#126
tonigi
closed
1 year ago
3
chore: drop redundant lgtm configuration
#125
SauravMaheshkar
closed
1 year ago
1
chore: move configurations to `pyproject.toml`
#124
SauravMaheshkar
closed
1 year ago
1
Fix bug in XTC read frames
#123
RaulPPelaez
closed
1 year ago
0
`atomselect` doesn't recognize `numbonds`
#122
raimis
opened
1 year ago
1
Conda package contains `.h` and `.cpp`
#121
raimis
opened
1 year ago
7
Windows fix
#120
stefdoerr
closed
1 year ago
1
Windows build
#119
stefdoerr
closed
1 year ago
1
ImportError
#118
lblaabjerg
opened
1 year ago
3
Align to best match in OPM
#117
stefdoerr
closed
1 year ago
1
FTR: Added atom and residue pair distance calculations
#116
stefdoerr
closed
1 year ago
1
sdf for non-cannonical residues
#115
alejandrovr
opened
1 year ago
1
Syntax error with atomselect
#114
JasmineDing01
closed
1 year ago
6
atomselect fails on resnames that start with number
#113
duerrsimon
closed
1 year ago
3
SmallMolLib unexpected behaviour
#112
alejandrovr
closed
1 year ago
4
Update getFingerprint in moleculekit
#111
NikSchap2107
closed
1 year ago
2
Add sasa option to the atom selection language
#110
ajasja
closed
2 years ago
2
Atomselect reimplementation
#109
stefdoerr
closed
2 years ago
1
Bondguesser
#108
stefdoerr
closed
2 years ago
1
Protein atoms regarded as nonprotein atoms by atomselect()
#107
computbiolgeek
closed
2 years ago
2
PIP incompatibility: filename has '1.2.0', but metadata has '0'
#106
tonigi
closed
1 year ago
5
2-D xgboost tool
#105
alejandrovr
closed
2 years ago
1
Finding difference between voxels of two different protein
#104
wdorji
closed
2 years ago
1
Fixing non-canonical residue protonation
#103
stefdoerr
closed
2 years ago
0
Wrapping bug puts water atoms way outside the box in a small set of frames
#102
AdriaPerezCulubret
closed
2 years ago
1
Small molecule CIFs can have ? coordinates
#101
stefdoerr
closed
2 years ago
1
Add support for preparing non-canonical residues with backbone modifications
#100
stefdoerr
closed
2 years ago
1
better parameters for align
#99
alejandrovr
closed
2 years ago
0
added new matching in molvs tautomer
#98
rubbs14
closed
2 years ago
0
Fix issue with terminal histidine protonation
#97
stefdoerr
closed
2 years ago
2
Fix printing of newlines in getOpenBabelProperties
#96
duerrsimon
closed
2 years ago
1
testing rst artifact generation
#95
stefdoerr
closed
2 years ago
1
Add database of residues to moleculekit
#94
stefdoerr
closed
1 year ago
1
Refactor dihedral detection code
#93
stefdoerr
opened
2 years ago
0
systemprepare error
#92
MaciejMajew
closed
2 years ago
3
conda installation fails with PackageNotFoundError
#91
cisert
closed
2 years ago
1
viewVoxelFeatures usage in python script.
#90
shikhar2333
closed
2 years ago
1
Throw meaningful error if VMD is not available in view()
#89
stefdoerr
closed
1 year ago
1
Avoid multiple, redundant queries to PDB
#88
alejandrovr
closed
2 years ago
4
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
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