Acellera moleculekit issues

Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit

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issues

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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
mol.bonds error after prepareProteinForAtomtyping()

#37 keisuke-yanagisawa closed 5 years ago
4
Voxelization of PDB 1E2X ends strange error message

#36 keisuke-yanagisawa closed 4 years ago
6
Update to match new docs page

#35 alejandrovr closed 4 years ago
2
importing error for voxeldescriptor

#34 debbydanwang closed 5 years ago
9
'protein' atomselect disagreement + bond guessing issue

#33 stefdoerr closed 5 years ago
2
Implement unique bonds from two files

#32 stefdoerr closed 5 years ago
2
AtomTyper bug

#31 ungsik closed 5 years ago
5
Metals in voxel generation

#30 Dom1L closed 5 years ago
3
Delete "contents and indices"

#29 alejandrovr closed 5 years ago
1
Makefile changes to update new sever configuration

#28 alejandrovr closed 4 years ago
0
Problem in getChannels with the old version

#27 stemylonas closed 5 years ago
6
SmallMol object missing getCoords() function

#26 albertma-evotec closed 5 years ago
1
_deduce_PDB_atom_name problem

#25 ungsik closed 5 years ago
13
Conda build 3.7 fails

#24 stefdoerr closed 4 years ago
4
reviving mac builds and 3.7 builds

#23 stefdoerr closed 5 years ago
1
updated tests for rdkit 2019.03.4

#22 stefdoerr closed 5 years ago
1
OSX

#21 tonigi closed 5 years ago
1
Problem with vmd parser

#20 AlirezaShaneh closed 5 years ago
7
Updated SASA behavior

#19 PabloHNieto closed 5 years ago
1
Change behaviour of selection in MetricSASA

#18 stefdoerr closed 5 years ago
1
Error with getVoxelDescriptors: protein has less bonds than atoms

#17 larry0x closed 5 years ago
6
Merged tutorials in index plus single precision

#16 alejandrovr closed 5 years ago
1
Voxelization tutorial

#15 stefdoerr closed 5 years ago
1
SIGSEGV-Error

#14 BioFreak95 closed 5 years ago
13
Molecules in getVoxelDescriptors()

#13 BioFreak95 closed 5 years ago
5
SmallMol and SmallMolLib reading issues

#12 j3mdamas closed 5 years ago
49
Replaces viewCrystalPacking with generateCrystalPacking function

#10 j3mdamas closed 5 years ago
2
fix urllib.request import to work inside unittest

#9 j3mdamas closed 5 years ago
0
Fix the first import try to htmd.config

#8 j3mdamas closed 5 years ago
3
moleculekit.molecule.Molecule.view(viewer='webgl') does not work

#7 j3mdamas closed 5 years ago
1
Missing dependency openbabel

#6 Dom1L closed 5 years ago
5
viewCrystalPacking writes cell onto top molecule

#11 stefdoerr closed 5 years ago
5
Voxel descriptors - problem with assigning atom types to SmallMol

#5 larry0x closed 5 years ago
5
Tutorial on voxelization and ML

#4 giadefa closed 5 years ago
3
can't import SmallMol

#3 josejimenezluna closed 5 years ago
24
new docs; integrates with software.acellera.com

#2 alejandrovr closed 5 years ago
4
RuntimeError: Element So not found in the periodictable.

#1 raimis closed 5 years ago
2