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UCL-CCS
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TIES
Topology Superimposition based on joint graph traversal
MIT License
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Temporary fix to the problem of "too many times renaming".
#282
bieniekmateusz
closed
3 years ago
0
When unmatching manually, use the initial atom names: also, keep track of the renaming in general
#281
bieniekmateusz
closed
3 years ago
0
Test renaming of atoms is considered with manual unmatching
#280
bieniekmateusz
closed
2 years ago
0
Switch to Jinja templating engine for the TIES20 input files
#279
bieniekmateusz
closed
2 years ago
0
A reason for the removal of an atom pair: dictionary
#278
bieniekmateusz
closed
2 years ago
0
Check why the .namd input files are not copied
#277
bieniekmateusz
closed
2 years ago
0
Make logging clearer - mention how the symmetrical superimpositons are resolved
#276
bieniekmateusz
closed
2 years ago
0
Adding a filter: ring can only be matched to a ring
#275
bieniekmateusz
closed
3 years ago
0
Adding silicon to the elements
#274
bieniekmateusz
closed
3 years ago
0
Disactivating tests: .united_charge has slightly affected the results
#273
bieniekmateusz
closed
3 years ago
0
Merging Smartnetq
#272
bieniekmateusz
closed
3 years ago
0
Test cases: create test cases for the removal of atoms due to different reasons (united_charge)
#271
bieniekmateusz
closed
2 years ago
0
Bug: wrong hydrogen check when using .united_charge
#270
bieniekmateusz
closed
3 years ago
0
Logging uses the wrong value when displaying the difference.
#269
bieniekmateusz
closed
3 years ago
0
Corrected logging for the many strategies
#268
bieniekmateusz
closed
3 years ago
0
NAMD3, OpenMM and smart q removal
#267
bieniekmateusz
closed
3 years ago
0
Smartnetq
#266
bieniekmateusz
closed
3 years ago
0
NAMD3 and OpenMM inputs
#265
adw62
closed
3 years ago
0
Smart netqtol feature - copying of suptop does not resolve all details properly?
#264
bieniekmateusz
closed
2 years ago
0
Minor text
#263
bieniekmateusz
closed
3 years ago
0
Adding qtol and netqtol to the web form.
#262
bieniekmateusz
closed
3 years ago
0
Ignore hydrogens in the superimpositions
#261
bieniekmateusz
closed
2 years ago
0
Updating master with all the changes
#260
bieniekmateusz
closed
3 years ago
0
The fourth rule when the CCs are of the same size
#259
bieniekmateusz
closed
2 years ago
0
Extra rules when CC happen to be of the same size
#258
bieniekmateusz
closed
3 years ago
0
Dir and consistent name of the molecule
#257
bieniekmateusz
closed
3 years ago
0
Corrected the main/morph.pdb output due the case mismatch
#256
bieniekmateusz
closed
3 years ago
0
Simpler appearing/disappearing atom lists
#255
bieniekmateusz
closed
3 years ago
0
Automate gathering attributes from argparse directly into config into a single line
#254
bieniekmateusz
closed
2 years ago
0
MD engine settings, and turned off smart atom removal
#253
bieniekmateusz
closed
3 years ago
0
A minor refinement of the way the charges are redistributed with an e…
#252
bieniekmateusz
closed
3 years ago
0
Charges done before disjointed components
#251
bieniekmateusz
closed
2 years ago
0
MAP: Writing the weights to a file.
#250
bieniekmateusz
closed
3 years ago
0
Simple/naive CC-CD and alike handling.
#249
bieniekmateusz
closed
3 years ago
0
Using coordinates from another file
#248
bieniekmateusz
closed
3 years ago
0
Add to the analysis module: Kendall's tau
#247
bieniekmateusz
closed
2 years ago
0
Workaround antechamber (space in .mol2 converted into an atom)
#246
bieniekmateusz
closed
3 years ago
0
Antechamber bug: space in .mol2 converted into an atom
#245
bieniekmateusz
closed
2 years ago
0
Add a new rule for Search Space Optimisation when the molecules are mostly rings
#244
bieniekmateusz
closed
2 years ago
0
Configuration updates and minor refactorings.
#243
bieniekmateusz
closed
3 years ago
0
Correcting frcmod_correction paths.
#242
bieniekmateusz
closed
3 years ago
0
TIES Map transformations
#241
bieniekmateusz
closed
3 years ago
0
Define debug mode and other modes
#240
bieniekmateusz
closed
2 years ago
0
Start moving into python properties
#239
bieniekmateusz
closed
2 years ago
0
When creating dummy atoms for testing, use the general library to figure out the atom type
#238
bieniekmateusz
closed
2 years ago
0
Rename atoms before generating GAFF ff for the ligand
#237
bieniekmateusz
closed
2 years ago
0
Prepare for the Lead Mapping Optimisation
#236
bieniekmateusz
closed
2 years ago
0
Develop - Refactoring (minor)
#235
bieniekmateusz
closed
3 years ago
0
Improve the mapping of atom names
#234
bieniekmateusz
closed
2 years ago
0
Superimposition Optimisation - use the specific atom types
#233
bieniekmateusz
closed
3 years ago
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