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uibcdf
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MolSysMT
Open source library to work with molecular systems
https://www.uibcdf.org/MolSysMT/
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Can digest_box_vectors, digest_box_lengths, digest_box_angles be merged in a single method?
#59
dprada
closed
2 years ago
0
Implementing or removing digest_box in digest/box.py
#58
dprada
closed
2 years ago
1
Removing todo.txt
#57
dprada
closed
2 years ago
0
Removing Untitled.ipynb
#56
dprada
closed
2 years ago
0
Learn how projects work in GitHub
#55
dprada
closed
2 years ago
0
Reformatted api_forms files
#54
Daniel-Ibarrola
closed
2 years ago
0
Refact 2
#53
dprada
closed
2 years ago
0
Big Refactorization
#52
dprada
closed
2 years ago
0
Removing unnecessary
#51
dprada
closed
3 years ago
0
Refactorization
#50
dprada
closed
3 years ago
0
Refactorization
#49
dprada
closed
3 years ago
0
Extract mmtf_MMTFDecoder from a mmtf_MMTFDecoder
#48
dprada
opened
3 years ago
0
A tool to work with the whole PDB database
#47
dprada
opened
3 years ago
0
Fixing work with string forms
#46
dprada
closed
3 years ago
0
Fixing yaml env files
#45
dprada
closed
3 years ago
0
Adding metadata to __init__.py
#44
dprada
closed
3 years ago
0
There is a conflict to build the package for Linux 64 and Python 3.8
#43
dprada
opened
3 years ago
0
Test to work with the GitHub Actions
#42
dprada
closed
3 years ago
0
Last corrections added to have the UIBCDF GitHub Actions working
#41
dprada
closed
3 years ago
0
Fixing typo en docs/conf.py
#40
dprada
closed
3 years ago
0
Adding uibcdf/label/dev channel to conda-envs
#39
dprada
closed
3 years ago
0
Adding ambermd channel to conda-envs
#38
dprada
closed
3 years ago
0
Implementing for first time the UIBCDF GitHub Actions
#37
dprada
closed
3 years ago
1
Include rdkit molecular forms
#36
dprada
opened
3 years ago
0
Adding the object TrajectoryDict and the methods to wrap and unwrap p…
#35
dprada
closed
3 years ago
0
Bugs fixed in mmtf_MMTFDecoder to MolSysMT conversion
#34
dprada
closed
3 years ago
0
A method is needed to create biological assemblies.
#33
dprada
closed
2 years ago
0
Error converting system 1NCR: "The bioassembly has more than a transformation"
#32
dprada
closed
3 years ago
4
Error viewing system 1TCD
#31
dprada
closed
2 years ago
2
Wrong topology in mdtraj.Topology from nv.datafiles.GRO
#30
dprada
opened
3 years ago
0
Having our own trajectory file parsers would be more efficient
#29
dprada
closed
2 years ago
2
Including extended PDB and CCD ID codes
#28
dprada
opened
3 years ago
0
An auxiliary library to cite everything that was used along a workflow has to be included
#27
dprada
opened
3 years ago
2
A test battery is mandatory to make continuous integration
#26
dprada
closed
2 years ago
0
Proteins, small molecules and entities names
#25
dprada
opened
3 years ago
2
Small bugs fixed in the hbonds branch
#24
dprada
closed
3 years ago
1
Hbonds output formats
#22
dprada
opened
3 years ago
1
Does a second molecular system makes sense as input argument of some methods?
#21
dprada
closed
2 years ago
1
Selection method with `within ... of` and `bonded to` implemented
#20
dprada
closed
3 years ago
0
Molecular system object implementation and PyUnitWizard
#19
dprada
closed
3 years ago
0
Better way to introduce molecular simulation parameters in methods
#18
dprada
closed
3 years ago
0
All conversions writing a file have to have an output
#17
dprada
closed
3 years ago
0
A molecular system can be a set of items, not only one.
#16
dprada
closed
3 years ago
0
Implementation of filter to import the classes from modules installed only.
#15
dprada
closed
3 years ago
0
Importing MolSysMT takes too much
#14
dprada
closed
3 years ago
2
Decorators should be included in the code to make it more readable
#13
dprada
closed
2 years ago
0
Other Python libraries to be checked
#12
dprada
opened
3 years ago
5
Other Python libraries to be checked
#11
dprada
closed
3 years ago
0
Change the units library
#10
dprada
closed
3 years ago
2
Pytraj objects, syntaxis and engines in MolSysMT
#9
dprada
opened
4 years ago
0
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