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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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basic.select method can be faster when `element` is diferent from 'atom' and `syntax='MolSysMT'`
#110
dprada
opened
5 months ago
0
Structures new
#108
dprada
closed
7 months ago
0
New topology
#107
dprada
closed
10 months ago
0
We need OpenMM reporters with atom_indices as input argument.
#106
dprada
opened
11 months ago
0
Selection native syntax should be enriched
#105
dprada
closed
1 year ago
1
basic.contains() function should work on attributes and selections
#104
dprada
closed
1 year ago
1
Fortran code removed. Using Numba from now on.
#103
dprada
closed
1 year ago
0
Make biossemblies and merge fixed. Function names changed.
#102
dprada
closed
1 year ago
1
Conversion from multiple items fixed
#101
dprada
closed
1 year ago
0
Bug fixed in molsysmt.MolSys iterators
#100
dprada
closed
1 year ago
0
Bugs fixed
#99
dprada
closed
1 year ago
0
PSF, CRD and DCD files included
#98
dprada
closed
1 year ago
0
Iterators and more.
#97
dprada
closed
1 year ago
0
Adding new documentation
#96
dprada
closed
1 year ago
0
Is there a way to add a color bar to an nglview.NGLWidget?
#95
dprada
opened
1 year ago
0
Documentation in process
#94
dprada
closed
1 year ago
0
Documentation section User Guide>Tools>Basic first version completed
#93
dprada
closed
1 year ago
0
Basic documentation updated
#92
dprada
closed
2 years ago
0
Improving documentation
#91
dprada
closed
2 years ago
0
Biological assembly
#90
dprada
closed
2 years ago
0
Bug fixed in item.molsysmt_Topology.get
#89
dprada
closed
2 years ago
0
Working with b_factors, charges and alternate locations.
#88
dprada
closed
2 years ago
0
Removing check
#87
dprada
closed
2 years ago
0
Iterator to work with trajectories
#86
Daniel-Ibarrola
closed
2 years ago
2
Convert mmtf files to mdtraj
#85
Daniel-Ibarrola
closed
2 years ago
1
The argument 'check' needs to be removed (now we have @digest).
#84
dprada
closed
2 years ago
0
All comparisons 'is "all"' were replaced by a sentence using an auxiliary method 'is_all()'
#83
dprada
closed
2 years ago
0
Documentation restructuration
#82
dprada
closed
2 years ago
1
Is the input argument 'caller' in private exception classes avoidable?
#81
dprada
closed
2 years ago
1
Do we need a private method to compare selections, indices, and structure_indices with 'all'?
#80
dprada
closed
2 years ago
1
Exceptions report more information
#79
Daniel-Ibarrola
closed
2 years ago
0
Fixed comparison issuing warning with numpy arrays
#78
Daniel-Ibarrola
closed
2 years ago
1
Forms file.trjpk and molsysmt.TrajectoryDict added to pass all tests
#77
dprada
closed
2 years ago
1
New class iterator in the module `structure` to work with trajectories.
#76
dprada
closed
2 years ago
1
Documentation restructuration
#75
dprada
closed
2 years ago
1
Adding functions to get and add missing bonds
#74
dprada
opened
2 years ago
1
Adding demo file from NGLView
#73
dprada
closed
2 years ago
1
Box digestion functions
#72
Daniel-Ibarrola
closed
2 years ago
0
Digestion decorator
#71
Daniel-Ibarrola
closed
2 years ago
3
Moved old files to another repo
#70
Daniel-Ibarrola
closed
2 years ago
0
Adding biopython to production requirements
#69
dprada
closed
2 years ago
0
Small changes. Fixes #56 and #57
#68
dprada
closed
2 years ago
2
Comparing a selection (taking the value of a numpy ndarray) with 'all'
#66
dprada
closed
2 years ago
0
Function to convert mmtf files to mdtraj needs to be reviewed.
#65
dprada
opened
2 years ago
0
Do we need a MolecularSystemNeeded error?
#64
dprada
closed
2 years ago
1
Can the omnipresent argument "check" be avoided?
#63
dprada
closed
2 years ago
1
Are former auxiliary functions in private module `lists_and_tuples` necessary?
#62
dprada
closed
2 years ago
1
Exceptions reporting more information
#61
dprada
closed
2 years ago
1
Some digestion methods need to be implemented
#60
dprada
closed
2 years ago
1
Can digest_box_vectors, digest_box_lengths, digest_box_angles be merged in a single method?
#59
dprada
closed
2 years ago
0
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