choderalab fah-xchem issues

choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home

MIT License

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issues

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Remove pagination from pages, add row filtering from #176 to each page

#177 dotsdl opened 2 years ago
0
Upping to bootstrap v5.1.3, latest popperjs, adding leaderboard search

#176 dotsdl closed 2 years ago
2
Solve issues with snapshot generation in Sprint 12

#175 jchodera opened 2 years ago
0
Update the way we do retrospective compound analyses

#174 jchodera opened 2 years ago
0
Thoughts on integrating protein mutations into calculation framework and dashboard

#173 jchodera opened 2 years ago
0
CDDData : experimental compound data export

#172 dotsdl closed 2 years ago
3
Add "Retrospective Free Energies" tab to web dashboard

#171 dotsdl opened 2 years ago
0
Add sphinx doc builds to `master`, push to Github Pages for this repo

#170 dotsdl opened 2 years ago
0
Switch to interactive plotly outputs for retrospective plots

#169 dotsdl opened 2 years ago
0
Switch to Fragalysis API download for crystallographic data

#168 dotsdl opened 2 years ago
0
Split out object models into separate package?

#167 jchodera opened 2 years ago
2
Simple URL scheme for accessing data associated with a given molecule

#166 jchodera opened 2 years ago
0
Add search box for finding compounds

#165 jchodera closed 2 years ago
0
Boatload of patches required for Sprint 11

#164 jchodera closed 2 years ago
10
Schematize MPro-specific features; remove hardcodes from library

#163 dotsdl opened 2 years ago
0
[WIP] Continuous deployment (CD) - Docker build and push to GHCR

#162 dotsdl closed 2 years ago
3
Drop support for python 3.7, add 3.10 to CI

#161 dotsdl opened 2 years ago
2
No module named 'simtk.openmm.app.topology'

#160 dotsdl opened 2 years ago
3
GH Action to build deployable docker image for `fah-xchem`, push to registry

#159 dotsdl closed 2 years ago
0
Website generator fails if transformation.absolute_error is None

#158 jchodera closed 2 years ago
1
retrospective_transformations -> retrospective_microstate_transformations

#157 dotsdl closed 2 years ago
0
Production conda environment removes and installs older versions of multiple libraries when it hits pip dependencies

#156 dotsdl closed 2 years ago
6
`fah_prep` integration, CLI refactor, activity data retrieval

#155 dotsdl closed 2 years ago
4
WS RESTful API has changed: Need to update progress bar computation

#154 jchodera closed 2 years ago
2
Some aspects of dashboard do not update if more GENs are added

#153 jchodera opened 3 years ago
0
Show atom mappings in dashboard on pages that show transformations

#152 jchodera opened 3 years ago
1
Refactored website generation under WebsiteArtifactory

#151 dotsdl closed 2 years ago
4
Break out artifact generation into subcommand tree in CLI

#150 dotsdl opened 3 years ago
0
Only show final plot and corresponding transformations on "Retrospective transformations" page

#149 jchodera closed 2 years ago
2
Refactored `structures` module; removed reference hardcode

#148 dotsdl closed 2 years ago
6
Setting build matrix to match NEP29 schedule

#147 dotsdl closed 3 years ago
3
Generate retrospective plots with hover-over viewing of molecules

#146 jchodera opened 3 years ago
1
Add file logging as an option for all non-progress-bar STDOUT

#145 dotsdl opened 3 years ago
0
Fix broken pagination navigation to retrospective tab

#144 dotsdl opened 3 years ago
0
Create separate *absolute* and *relative* retrospective tabs

#143 dotsdl opened 3 years ago
0
Add `exp_ddg_ij_err` as parameter in `AnalysisConfig`

#142 dotsdl opened 3 years ago
0
Enable configuration JSON to specify api_url

#141 jchodera closed 2 years ago
2
Fix overall network analysis---the absolute DeltaGs are erroneous

#140 dotsdl opened 3 years ago
0
Changed default `max_n_devs` from 5 to 100

#139 dotsdl closed 3 years ago
2
Search box for dashboard

#138 jchodera closed 2 years ago
1
Create FAH-XChem pipeline diagram

#137 dotsdl opened 3 years ago
0
Added `overwrite` flag; by default run-level snapshots and plots not regenerated

#136 dotsdl closed 3 years ago
0
Make configuration keys for frame selections in `generate_representative_snapshot`

#135 dotsdl opened 3 years ago
0
Keep track of date/timestamps of fragalysis uploads along with upload IDs in a log file

#134 jchodera opened 3 years ago
0
Add support for continually ingesting submitted designs and assay data

#133 jchodera opened 3 years ago
0
Adopt Python support schedule from NEP 29

#132 dotsdl closed 2 years ago
1
Restore polar hydrogens for fragalysis upload

#131 jchodera opened 3 years ago
1
Extract waters coordinated to ligand

#130 jchodera opened 3 years ago
0
Add links to download input and raw WU result data

#129 jchodera opened 3 years ago
0
Refine schema to enable Transformation -> associated Compound and Microstate objects

#128 jchodera opened 3 years ago
0