nostrumbiodiscovery/pele_platform issues and pull requests

#236 - pele package

Issue - State: open - Opened by amrhamedp 5 months ago

#235 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: open - Opened by lgtm-com[bot] over 1 year ago

#234 - PELE Platform 1.6.4 release

Pull Request - State: closed - Opened by martimunicoy almost 2 years ago

#233 - Build(deps): Bump mistune from 0.8.4 to 2.0.3 in /docs

Pull Request - State: open - Opened by dependabot[bot] almost 2 years ago
Labels: dependencies

#232 - Satumut plurizymer

Pull Request - State: closed - Opened by AlbertCS about 2 years ago - 1 comment

#231 - Frag bug processed pdb file

Pull Request - State: closed - Opened by hemahecodes over 2 years ago

#230 - Mpi params for frag

Pull Request - State: closed - Opened by martimunicoy over 2 years ago

#229 - Tests pass. Frag bug in fragment checking fixed.

Pull Request - State: closed - Opened by hemahecodes over 2 years ago - 1 comment

#228 - PELE Platform 1.6.3 Release

Pull Request - State: closed - Opened by martimunicoy over 2 years ago

#227 - Frag bug

Pull Request - State: closed - Opened by hemahecodes over 2 years ago

#226 - The "equilibration_steps" flag does not work

Issue - State: open - Opened by SergiR1996 over 2 years ago

#225 - DOCS: Fix in documentation for FRAG-PELE equilibration steps.

Pull Request - State: closed - Opened by esguerra over 2 years ago - 1 comment

#224 - Docs and tests for satumut changes

Pull Request - State: closed - Opened by cescgina over 2 years ago

#223 - Release 1.6.2

Pull Request - State: closed - Opened by martimunicoy over 2 years ago - 7 comments

#222 - PELE-573 pele_mpi_params to support AWS prefixes

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#221 - Add PELE Platform converter

Pull Request - State: closed - Opened by martimunicoy over 2 years ago - 6 comments

#220 - PELE-572

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 1 comment

#219 - Docs refactor

Pull Request - State: closed - Opened by martimunicoy over 2 years ago

#218 - Update preequilibrator.py

Pull Request - State: closed - Opened by martimunicoy over 2 years ago

#217 - PELE-567

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#216 - PELE-565 Added random seed to test

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#215 - PELE-566 Updates to auto conditions

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 1 comment

#215 - PELE-566 Updates to auto conditions

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 1 comment

#214 - PELE-565 Pre-equilibration updates

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 2 comments

#214 - PELE-565 Pre-equilibration updates

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 2 comments

#213 - PELE-564 Updated default OutIn parameters

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#213 - PELE-564 Updated default OutIn parameters

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#212 - PELE-563 Bugfix: randomization with OutIn

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#212 - PELE-563 Bugfix: randomization with OutIn

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#211 - Release 1.6.1

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 9 comments

#210 - PELE-562 InOut spawning_condition: max

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#210 - PELE-562 InOut spawning_condition: max

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#209 - Out --> in tutorial

Pull Request - State: closed - Opened by martimunicoy over 2 years ago

#209 - Out --> in tutorial

Pull Request - State: closed - Opened by martimunicoy over 2 years ago

#208 - PELE-559 Conda docs update & frozen pyparsing & capped termini

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 1 comment

#208 - PELE-559 Conda docs update & frozen pyparsing & capped termini

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 1 comment

#207 - PELE-588 TXT file with Analysis params

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#207 - PELE-588 TXT file with Analysis params

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#206 - PELE-511 Peleffy tutorial

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#206 - PELE-511 Peleffy tutorial

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#205 - PELE-555 adaptive_restart logger bugfix

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#205 - PELE-555 adaptive_restart logger bugfix

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#204 - PELE-554 Customized randomization for SiteFinder

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 2 comments

#204 - PELE-554 Customized randomization for SiteFinder

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 2 comments

#203 - Include full workflow for saturated mutagenesis and plurizymer inside pele_platform

Pull Request - State: closed - Opened by cescgina over 2 years ago - 1 comment

#202 - PELE-552 Auto cluster values and conditions

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#202 - PELE-552 Auto cluster values and conditions

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#201 - Plotter improvements

Pull Request - State: closed - Opened by martimunicoy over 2 years ago - 1 comment

#201 - Plotter improvements

Pull Request - State: closed - Opened by martimunicoy over 2 years ago - 1 comment

#200 - PELE-551 Clustering with auto bandwidth

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 2 comments

#200 - PELE-551 Clustering with auto bandwidth

Pull Request - State: closed - Opened by frumpowy over 2 years ago - 2 comments

#199 - PELE-550 Swapped warning for exception to prevent silent peleffy fails

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#199 - PELE-550 Swapped warning for exception to prevent silent peleffy fails

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#198 - PELE-499 Issue #166

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#198 - PELE-499 Issue #166

Pull Request - State: closed - Opened by frumpowy over 2 years ago

#197 - Plotter: Add a histogram function from seaborn

Pull Request - State: closed - Opened by esguerra almost 3 years ago

#197 - Plotter: Add a histogram function from seaborn

Pull Request - State: closed - Opened by esguerra almost 3 years ago

#196 - TYPO: Tiny typo in YAML model.

Pull Request - State: closed - Opened by esguerra almost 3 years ago - 1 comment

#196 - TYPO: Tiny typo in YAML model.

Pull Request - State: closed - Opened by esguerra almost 3 years ago - 1 comment

#195 - frag tests seed

Pull Request - State: closed - Opened by hemahecodes almost 3 years ago

#195 - frag tests seed

Pull Request - State: closed - Opened by hemahecodes almost 3 years ago

#194 - PELE-544 Ligand parametrization and peleffy updates + docs

Pull Request - State: closed - Opened by frumpowy almost 3 years ago - 1 comment

#194 - PELE-544 Ligand parametrization and peleffy updates + docs

Pull Request - State: closed - Opened by frumpowy almost 3 years ago - 1 comment

#193 - Pele 538 - Documentation update (Unbinding simulation)

Pull Request - State: closed - Opened by hemahecodes almost 3 years ago

#193 - Pele 538 - Documentation update (Unbinding simulation)

Pull Request - State: closed - Opened by hemahecodes almost 3 years ago

#192 - Fix frag test

Pull Request - State: closed - Opened by hemahecodes almost 3 years ago

#192 - Fix frag test

Pull Request - State: closed - Opened by hemahecodes almost 3 years ago

#191 - PELE Platform 1.6 Release

Pull Request - State: closed - Opened by martimunicoy almost 3 years ago - 5 comments

#191 - PELE Platform 1.6 Release

Pull Request - State: closed - Opened by martimunicoy almost 3 years ago - 5 comments

#190 - PELE-533 Changed KDE plot style to match the Plotter

Pull Request - State: closed - Opened by frumpowy almost 3 years ago

#190 - PELE-533 Changed KDE plot style to match the Plotter

Pull Request - State: closed - Opened by frumpowy almost 3 years ago

#189 - Pele 77

Pull Request - State: closed - Opened by atudoras almost 3 years ago - 1 comment

#188 - PELE-529 Closed all plots in analysis module

Pull Request - State: closed - Opened by frumpowy almost 3 years ago

#188 - PELE-529 Closed all plots in analysis module

Pull Request - State: closed - Opened by frumpowy almost 3 years ago

#187 - PELE-526 Removed rotamer files for non-perturbed ligand to work aroun…

Pull Request - State: closed - Opened by frumpowy almost 3 years ago

#187 - PELE-526 Removed rotamer files for non-perturbed ligand to work aroun…

Pull Request - State: closed - Opened by frumpowy almost 3 years ago

#186 - Feed Forward Frag

Pull Request - State: open - Opened by martimunicoy almost 3 years ago - 5 comments

#186 - Feed Forward Frag

Pull Request - State: open - Opened by martimunicoy almost 3 years ago - 5 comments

#185 - Update PELE-486

Pull Request - State: closed - Opened by martimunicoy almost 3 years ago

#185 - Update PELE-486

Pull Request - State: closed - Opened by martimunicoy almost 3 years ago

#184 - PELE-Platform 1.6.0 release candidate 2

Pull Request - State: closed - Opened by martimunicoy almost 3 years ago - 1 comment

#184 - PELE-Platform 1.6.0 release candidate 2

Pull Request - State: closed - Opened by martimunicoy almost 3 years ago - 1 comment

#183 - Plotter for the PELEPlatform

Pull Request - State: closed - Opened by martimunicoy almost 3 years ago - 7 comments

#183 - Plotter for the PELEPlatform

Pull Request - State: closed - Opened by martimunicoy almost 3 years ago - 7 comments

#182 - PELE-523 K-means clustering to identify cluster reps

Pull Request - State: closed - Opened by frumpowy almost 3 years ago - 1 comment

#182 - PELE-523 K-means clustering to identify cluster reps

Pull Request - State: closed - Opened by frumpowy almost 3 years ago - 1 comment

#181 - PELE-522 Fixed atom_dist bug in biased simulation

Pull Request - State: closed - Opened by frumpowy almost 3 years ago - 3 comments

#181 - PELE-522 Fixed atom_dist bug in biased simulation

Pull Request - State: closed - Opened by frumpowy almost 3 years ago - 3 comments

#180 - PELE-517 Changes to SF parameters after Hannah's benchmark

Pull Request - State: closed - Opened by frumpowy almost 3 years ago - 1 comment

#180 - PELE-517 Changes to SF parameters after Hannah's benchmark

Pull Request - State: closed - Opened by frumpowy almost 3 years ago - 1 comment

#179 - PELE-510 Checker for flag incompatibilities and version header

Pull Request - State: closed - Opened by frumpowy almost 3 years ago

#179 - PELE-510 Checker for flag incompatibilities and version header

Pull Request - State: closed - Opened by frumpowy almost 3 years ago

#178 - PELE-509 PDBChecker & bugfix in SystemBuilder ligand extraction

Pull Request - State: closed - Opened by frumpowy almost 3 years ago

#178 - PELE-509 PDBChecker & bugfix in SystemBuilder ligand extraction

Pull Request - State: closed - Opened by frumpowy almost 3 years ago

#177 - PELE-507 Watermap analysis for Alex to finish

Pull Request - State: closed - Opened by frumpowy about 3 years ago - 1 comment

#177 - PELE-507 Watermap analysis for Alex to finish

Pull Request - State: closed - Opened by frumpowy about 3 years ago - 1 comment

#176 - PELE-Platform 1.6.0 release candidate

Pull Request - State: closed - Opened by martimunicoy about 3 years ago

#176 - PELE-Platform 1.6.0 release candidate

Pull Request - State: closed - Opened by martimunicoy about 3 years ago

#175 - Fix for conformation library path

Pull Request - State: closed - Opened by martimunicoy about 3 years ago

#175 - Fix for conformation library path

Pull Request - State: closed - Opened by martimunicoy about 3 years ago

GitHub / nostrumbiodiscovery/pele_platform issues and pull requests