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pdbfixer
PDBFixer fixes problems in PDB files
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Fixed error on files with only one chain
#156
peastman
closed
7 years ago
2
NameError: global name 'heterogens' is not defined
#155
tevang
closed
7 years ago
1
Fail to find missing residues on PDB with insertion code
#154
recamshak
closed
5 years ago
0
Issue with insertion codes
#153
mikessh
closed
5 years ago
3
Remove heterogens before finding missing atoms
#152
peastman
closed
7 years ago
0
Terminal residues with heterogens
#151
peastman
closed
7 years ago
0
fixer.missingTerminals not being added
#150
cxhernandez
closed
7 years ago
6
License?
#149
jchodera
closed
7 years ago
2
Updated version number to 1.4
#148
peastman
closed
7 years ago
0
Issue a small new release?
#147
nathanmlim
opened
7 years ago
35
Getting version?
#146
davidlmobley
opened
7 years ago
4
N-terminal residue added with wrong chirality and/or a cis-peptide bond
#145
rafwiewiora
opened
7 years ago
29
Support embedding in a lipid membrane
#144
mpharrigan
closed
6 years ago
33
Fixed code that was broken by changes to OpenMM
#143
peastman
closed
7 years ago
17
addMissingHydrogens() fails under Windows
#142
jepdavidson
opened
7 years ago
3
Turn on nightly builds?
#141
jchodera
opened
7 years ago
0
Preserve bonds within heterogens
#140
peastman
closed
8 years ago
0
CONNECT records lost in processing
#139
spadavec
closed
8 years ago
1
findMissingResidues() does not work on files that have been through pdbfixer already
#138
rafwiewiora
opened
8 years ago
2
Citing pdbfixer
#137
jchodera
opened
8 years ago
2
Unicode vs. str issue on 'Save file' (using the GUI)
#136
rafwiewiora
opened
8 years ago
8
Fixed error with Python 2
#135
peastman
closed
8 years ago
0
Pdbfixer does note save file.
#134
ismailhakkiakgun
closed
8 years ago
2
Strategies for adding protons to arbitrary components
#133
jchodera
opened
8 years ago
1
Removed duplicate templates from soft.xml
#132
peastman
closed
8 years ago
0
addMissingAtoms leads to "Multiple matching templates found"
#131
juliebehr
closed
8 years ago
12
Updated version number to 1.3
#130
peastman
closed
8 years ago
5
Enable nightly builds
#129
jchodera
opened
8 years ago
2
Fix BINSTAR_TOKEN so pdbfixer-dev upload works correctly.
#128
jchodera
closed
8 years ago
4
pdbfixer-dev is not being uploaded to anaconda cloud
#127
jchodera
closed
8 years ago
0
Add option to remove crystallographic waters but keep heterogens
#126
jchodera
opened
8 years ago
0
Do not run pyflakes on travis
#125
peastman
closed
8 years ago
0
Removed some unused code
#124
peastman
closed
8 years ago
11
ERROR: Failure: TypeError ('_AtomType' object is not iterable)
#123
jchodera
closed
8 years ago
3
Install pyflakes on travis
#122
jchodera
closed
8 years ago
9
Install pyflakes on travis
#121
jchodera
closed
8 years ago
1
Fixed some failing test cases
#120
peastman
closed
8 years ago
1
Refresh travis/devtools
#119
jchodera
closed
8 years ago
3
Fix manual
#118
jchodera
closed
8 years ago
2
Update travis
#117
jchodera
closed
8 years ago
1
Is there a way to acetylate a protein using pdbfixer or modeller in openmm?
#116
izaguirr
opened
8 years ago
3
Specify water box dimensions with JS enhanced padding field
#115
jaimergp
closed
8 years ago
29
Add padding option for water box creation in GUI
#114
jaimergp
closed
6 years ago
6
Time for a 1.3 release?
#113
jchodera
opened
8 years ago
13
terminal prolines
#112
cberti
opened
8 years ago
15
PDBFixer does not preserve the CONECT records in output files
#111
rafwiewiora
opened
8 years ago
2
Fix issue with mutations when chain appears in multiple places in PDB file
#110
jchodera
closed
9 years ago
16
Residue mutations fail when PDB files contain repeated chain entries
#109
jchodera
closed
9 years ago
1
simtk.openmm.app.Modeller error: AttributeError: 'float' object has no attribute 'createSystem'
#108
jchodera
closed
9 years ago
7
[WIP] Added support for loading PDBx/mmCIF files
#107
peastman
closed
9 years ago
7
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