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choderalab
/
openmoltools
An open set of tools for automating tasks relating to small molecules
MIT License
63
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30
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Gaff2 template generator
#260
bas-rustenburg
closed
7 years ago
0
Update setup.py for ongoing development
#259
davidlmobley
closed
7 years ago
0
Update for 0.8.0 release
#258
davidlmobley
closed
7 years ago
0
Do a new release
#257
davidlmobley
closed
6 years ago
2
Migration of forcefield_generators.py to openmm-forcefields
#256
jchodera
opened
7 years ago
0
Update for OEAssignCharges
#255
nathanmlim
closed
7 years ago
18
Implement function to standardize_water
#254
andrrizzi
closed
7 years ago
3
Packmol code fails to introduce CONECT entries whenever one of the molecules involved is water
#253
davidlmobley
closed
7 years ago
21
Migrate to new OpenEye charging engine
#252
davidlmobley
opened
7 years ago
1
Pin conda-build to 2.1.5 until its fixed
#251
Lnaden
closed
7 years ago
1
Add max_atoms flag to run_epik
#250
bas-rustenburg
closed
7 years ago
0
Change to MIT License
#249
Lnaden
closed
7 years ago
9
Update setup.py for ongoing development
#248
davidlmobley
closed
7 years ago
0
Change version # for a release
#247
davidlmobley
closed
7 years ago
0
Re-license to MIT
#246
davidlmobley
closed
7 years ago
7
Adjust antechamber functionality to allow for gaff2 types
#245
davidlmobley
closed
7 years ago
3
Potential python 3.x issue in calling ambertools
#244
jchodera
opened
7 years ago
0
Fix unit issue in charge component of nonbonded system checker
#243
davidlmobley
closed
7 years ago
0
Add standardize to mol2 output
#242
bas-rustenburg
closed
7 years ago
1
Version update
#241
bas-rustenburg
closed
7 years ago
0
Use .dat fixed width format
#240
bas-rustenburg
closed
7 years ago
0
Update OpenEye installation to unified build
#239
bas-rustenburg
closed
7 years ago
3
Update devtools miniconda url
#238
bas-rustenburg
closed
7 years ago
4
Add normalize option to template generators
#237
bas-rustenburg
closed
7 years ago
4
Importing amber module leads to ValueError
#236
bas-rustenburg
closed
7 years ago
1
AmberParser bug with Ambertools16 gaff.dat
#235
bas-rustenburg
closed
7 years ago
15
Minor tweaks to system_checker for better debugging in smarty
#234
davidlmobley
closed
7 years ago
0
Add option to use alternate leaprc to run_tleap
#233
davidlmobley
closed
7 years ago
5
Scripts should not go in bin
#232
wesbarnett
closed
6 years ago
4
Direct manipulation of mol2 files
#231
andrrizzi
closed
8 years ago
5
Add more informative error messages when `get_charges` fails
#230
jchodera
opened
8 years ago
0
Errors with `get charges` in `generateResidueTemplete`
#229
gregoryross
closed
8 years ago
6
Add more informative info to system_checker
#228
davidlmobley
closed
8 years ago
15
Add more informative output to the force comparison in system_checker
#227
davidlmobley
opened
8 years ago
4
Segmentation fault with `gaffTemplateGenerator`
#226
gregoryross
closed
8 years ago
5
Add Python 2-3 compatibile wrapping functions
#225
andrrizzi
closed
8 years ago
10
Debug issues with generateForceFieldFromMolecules
#224
jchodera
opened
8 years ago
0
Packmol error
#223
jchodera
opened
8 years ago
4
Re-activate RDKit as requirement to enable testing of packmol tools.
#222
davidlmobley
closed
8 years ago
3
Fixing packmol tests to work without RDKit
#221
davidlmobley
closed
8 years ago
2
Set setup.py version to 0.7.1dev0 for ongoing development
#220
andrrizzi
closed
8 years ago
0
OpenEye beta will fail on travis due to ubuntu compatibility
#219
davidlmobley
closed
8 years ago
4
Adding protons
#218
jchodera
opened
8 years ago
0
Add ParmEd version check needed for GROMACS functionality
#217
davidlmobley
closed
8 years ago
3
utils.randomize_residue_names changes bond types
#216
davidlmobley
closed
8 years ago
1
openmoltools.openeye.molecule_to_mol2 changes atom names
#215
jchodera
opened
8 years ago
8
Generate globally unique residue template names
#214
jchodera
closed
8 years ago
0
Add method to build peptide
#213
pgrinaway
closed
8 years ago
5
Try updating libgfortran dependency
#212
jchodera
closed
8 years ago
0
Add libgfortran to run dependencies to work around scipy issues
#211
jchodera
closed
8 years ago
0
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