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madscatt
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zazmol
Library for defining molecular objects to create simulation and analysis programs To install: python setup.py install dependencies: numpy, mocker
GNU General Public License v3.0
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create_fasta needs to be moved out of properties
#35
madscatt
opened
7 years ago
1
charmm_names in properties?
#34
madscatt
closed
7 years ago
2
No tests exist specifically for topology
#33
madscatt
opened
7 years ago
0
Bug in CharmmTopology class
#32
madscatt
closed
7 years ago
5
order of methods in files
#31
madscatt
opened
7 years ago
0
Dev
#30
madscatt
closed
7 years ago
0
fixing docs
#29
madscatt
closed
7 years ago
0
Dev
#28
madscatt
closed
7 years ago
0
Dev
#27
madscatt
closed
7 years ago
0
checking link location debug
#26
madscatt
closed
7 years ago
0
link for docs
#25
madscatt
closed
7 years ago
0
Dev
#24
madscatt
closed
7 years ago
0
linear algebra calculate angle needs a test
#23
madscatt
opened
7 years ago
0
Change write_pdb to fill in missing trivial bits if non-essential
#22
madscatt
opened
7 years ago
0
Think through and refactor `merge_two_molecules` method
#21
StevenCHowell
opened
7 years ago
4
Add tests for `Molecule_Maker`
#20
StevenCHowell
closed
7 years ago
1
Molecule_Maker() needs tests
#19
madscatt
opened
7 years ago
0
file_io design
#18
madscatt
closed
7 years ago
1
move methods from sasmath / linear_algebra to calculate as a Math class
#17
madscatt
opened
7 years ago
0
sasmol __init__ when reading pdb file
#16
madscatt
closed
7 years ago
1
minmax methods need to be re-written as one method
#15
madscatt
closed
7 years ago
1
splash page edits and workflow
#14
madscatt
closed
7 years ago
1
change name(s) of rotate methods
#13
madscatt
closed
7 years ago
1
general axis rotate
#12
madscatt
closed
7 years ago
1
need standard way to return from library functions if input is incorrect
#11
madscatt
closed
7 years ago
2
changed masscheck() to mass_check() ... update tests
#10
madscatt
closed
7 years ago
1
updated translate ... need to modify tests
#9
madscatt
opened
7 years ago
1
center of mass self._ variable
#8
madscatt
closed
7 years ago
1
The align code is rough and poorly documented
#7
StevenCHowell
opened
7 years ago
2
It would be useful to have a method for populating raw sasmol objects and combining sasmol objects
#6
StevenCHowell
closed
7 years ago
7
no tests for old sasutil ; new util
#5
madscatt
opened
7 years ago
0
The `write_pdb()` method should coerce the resid to an `int`
#4
madscatt
opened
7 years ago
0
Environmental variable name changes in testing suite
#3
madscatt
closed
7 years ago
1
`setup.py` is not using `setuptools` and therefore does not support the `develop` option
#2
madscatt
closed
7 years ago
2
Evaluate and use copy and deepcopy to streamline usage
#1
madscatt
opened
7 years ago
0
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