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locsmith
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xcamshift
xcamshift - a port of the camshift chemical shift force-field for xplor-nih
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non bonded potential shouldn't need to filter components
#31
locsmith
closed
11 years ago
0
make ring coef components native
#30
locsmith
closed
11 years ago
0
remove set_fast
#29
locsmith
closed
11 years ago
0
use Out_array throughout
#28
locsmith
closed
11 years ago
0
for speed operator_times shouldn't return a new vec3
#27
locsmith
closed
11 years ago
0
add a table manager for h bond data
#26
locsmith
opened
11 years ago
0
remove references to xdist in test_disu_table
#25
locsmith
closed
11 years ago
1
add a hydrogen bond table extractor
#24
locsmith
closed
9 years ago
1
add more decimal places to the test data for the disulphide potential
#23
locsmith
opened
11 years ago
0
add test for non disulphide linked residue
#22
locsmith
opened
11 years ago
0
Add a simple scheme for patching imported tables
#21
locsmith
opened
11 years ago
0
The table manager has a __str__ method that uses fields that no longer exist!
#20
locsmith
opened
11 years ago
0
table extractors should be able to map data to different files
#19
locsmith
opened
11 years ago
0
make a global cache manager
#18
locsmith
closed
11 years ago
0
CoordHolder is no longer needed remove reference to it
#17
locsmith
closed
11 years ago
0
camshift_table_builder should be able to output single tables
#16
locsmith
closed
11 years ago
0
Make it possible for an extractor to skip a table
#15
locsmith
closed
11 years ago
0
modify the camshift table loader to create tables for disulphides
#14
locsmith
closed
11 years ago
0
build a disulphide table extractor
#13
locsmith
closed
11 years ago
0
add a random coil table for disulphide shifts
#12
locsmith
closed
11 years ago
0
add a Disulphide sub potential and context
#11
locsmith
closed
11 years ago
0
the test data needs to be in its own location
#10
locsmith
opened
11 years ago
0
The test data scripts should put their results directly into src/test
#9
locsmith
opened
11 years ago
0
the test data creation scripts need environment variables
#8
locsmith
opened
11 years ago
0
there is not test data for the expected chemical shifts with the test molecule
#7
locsmith
closed
11 years ago
0
there is no test molecule for checking disulphide shift contributions
#6
locsmith
closed
11 years ago
1
add fast cython based components
#5
locsmith
opened
11 years ago
2
remove slow python based calculators
#4
locsmith
closed
11 years ago
0
split xcamshift.py into a xcamshift.py file and sub potential python files
#3
locsmith
opened
11 years ago
0
chemical shifts due to hydrogen bonds are not calculated
#2
locsmith
closed
9 years ago
1
chemical shift for disulphides are not calculated
#1
locsmith
closed
11 years ago
1
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