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GilsonLabUCSD
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pAPRika
Advanced toolkit for binding free energy calculations
BSD 3-Clause "New" or "Revised" License
30
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14
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Codacy Code Analysis
#203
jaketanderson
opened
1 week ago
0
Fixing GitHub Actions
#202
jaketanderson
opened
1 week ago
2
Fixing versioneer issue
#201
jaketanderson
closed
1 week ago
12
correct way to run amber MPI executables?
#200
camattelaer
closed
3 weeks ago
1
Binding affinity in cb6-but-pbc very different
#199
martinj80
closed
2 weeks ago
11
Numpy Error in Tutorial
#198
enrobinson
closed
1 month ago
9
Avoiding tleap
#197
jaketanderson
closed
9 months ago
2
Fixed some imports using old locations in tutorials
#196
jaketanderson
closed
1 year ago
2
[DNM] Test Python 3.11
#195
jeff231li
opened
1 year ago
0
Fix bug in calculating center of mass with zero masses
#194
jeff231li
closed
1 year ago
1
Fix bug in `Analysis` module -- saving and loading results
#193
jeff231li
closed
1 year ago
1
Improve QOL for Restraints Modules
#192
jeff231li
closed
1 year ago
1
Fix bugs in restraint modules
#191
jeff231li
closed
1 year ago
1
Refactor Analysis Modules
#190
jeff231li
closed
1 year ago
1
Update read_yaml module for taproom
#189
jeff231li
closed
1 year ago
1
Remove LGTM yaml file
#188
jeff231li
closed
1 year ago
1
update readme
#187
jeff231li
closed
1 year ago
0
Update CI.yaml -- include python 3.10 in unit tests
#186
jeff231li
closed
1 year ago
1
error in paprika tutorial cb6-but
#185
mauramalinka01
closed
1 year ago
4
Update pin on OpenFF-Units
#184
jeff231li
closed
1 year ago
0
[WIP] Update Evaluator modules
#183
jeff231li
opened
1 year ago
1
Update conda and readme
#182
jeff231li
closed
1 year ago
0
Update README and docs for new release
#181
jeff231li
closed
1 year ago
1
Update URLS after transfer
#180
jeff231li
closed
1 year ago
1
Implement centroid-based anchor atoms in openmm
#179
jeff231li
closed
1 year ago
3
Update tests and GA
#178
jeff231li
closed
2 years ago
2
Update for OpenFF-Units v0.1.7
#177
jeff231li
closed
2 years ago
2
Fix analysis units
#176
jeff231li
closed
2 years ago
0
Pymbar update
#175
jeff231li
closed
2 years ago
0
Colab support
#174
jaketanderson
closed
1 week ago
8
Added prmtop to openmm tutorial
#173
jaketanderson
closed
2 years ago
4
Progress bars
#172
jaketanderson
closed
2 years ago
5
Quality of life time estimation
#171
jaketanderson
closed
1 week ago
7
Add option to calculate `ref_state_work` for DDM.
#170
jeff231li
closed
2 years ago
1
Logger.info output during alignment exception
#169
jaketanderson
closed
2 years ago
14
Update dependencies for docs
#168
jeff231li
closed
2 years ago
0
Add CITATION.cff to repo
#167
jeff231li
closed
2 years ago
1
Update import namespace for OpenMM and add unit tests for restraints modules
#166
jeff231li
closed
2 years ago
1
Tleap not work properly
#165
rehan1988
closed
1 year ago
16
Add Pint units to pAPRika
#164
jeff231li
closed
3 years ago
5
pAPRika error
#163
rehan1988
closed
3 years ago
25
Update docs for v1.1.0 release
#162
jeff231li
closed
3 years ago
0
Add osx-arm64 builds to conda-forge recipe
#161
slochower
closed
3 years ago
1
module build not found
#160
2young-2simple-sometimes-naive
closed
3 years ago
7
Add Bind3P as an option in TLeap module
#159
jeff231li
closed
3 years ago
3
Can I perform a antibody-antigen binding free energy calculation on pAPRika?
#158
meetxinzhang
closed
3 years ago
3
Refactor build related modules
#157
jeff231li
closed
3 years ago
3
Refactor build-related modules into one common namespace?
#156
jeff231li
closed
3 years ago
1
Bump setup_miniconda to v2 so we don't have to allow unsafe GHA commands
#155
j-wags
closed
3 years ago
1
CI update -> use miniconda v2
#154
jeff231li
closed
3 years ago
0
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