Add "Retrospective" tab to dashboard

glass-w commented 3 years ago

Description

Starts to address point (1) in #108

Todos

[x] create new tab with compounds that contain experimental pIC50 data.
[x] add master plot with: the relative free energies between pairs of compounds with experimental data available vs. predicted transformation free energies between them (if available).
[x] check values plotted and reported are correct (as well as methodology).

Status

[x] Ready to go

glass-w commented 3 years ago

last commit fixes #123

glass-w commented 3 years ago

An example of how this retrsopective tab looks can be found here

jchodera commented 3 years ago

Looks like there's an import plotly somewhere now:

  File "/home/server/miniconda/envs/fah-xchem-staging/bin/fah-xchem", line 33, in <module>                                                                                                                                            [82/1981]
    sys.exit(load_entry_point('fah-xchem==0.1.0+64.g54f1a8f.dirty', 'console_scripts', 'fah-xchem')())                                                                                                                                         
  File "/home/server/miniconda/envs/fah-xchem-staging/bin/fah-xchem", line 25, in importlib_load_entry_point           
    return next(matches).load()                                                                                                                                                                                                                
  File "/home/server/miniconda/envs/fah-xchem-staging/lib/python3.7/site-packages/importlib_metadata/__init__.py", line 93, in load                                                                                                            
    module = import_module(match.group('module'))                                                                                                                                                                                              
  File "/home/server/miniconda/envs/fah-xchem-staging/lib/python3.7/importlib/__init__.py", line 127, in import_module                                                                                                                         
    return _bootstrap._gcd_import(name[level:], package, level)                                                                                                                                                                                
  File "<frozen importlib._bootstrap>", line 1006, in _gcd_import                                                      
  File "<frozen importlib._bootstrap>", line 983, in _find_and_load                                                                                                                                                                            
  File "<frozen importlib._bootstrap>", line 967, in _find_and_load_unlocked                                           
  File "<frozen importlib._bootstrap>", line 677, in _load_unlocked                                                                                                                                                                            
  File "<frozen importlib._bootstrap_external>", line 728, in exec_module                                              
  File "<frozen importlib._bootstrap>", line 219, in _call_with_frames_removed                                                                                                                                                                 
  File "/home/server/miniconda/envs/fah-xchem-staging/lib/python3.7/site-packages/fah_xchem-0.1.0+64.g54f1a8f.dirty-py3.7.egg/fah_xchem/app.py", line 11, in <module>                                                                          
    from .analysis import analyze_compound_series                                                                      
  File "/home/server/miniconda/envs/fah-xchem-staging/lib/python3.7/site-packages/fah_xchem-0.1.0+64.g54f1a8f.dirty-py3.7.egg/fah_xchem/analysis/__init__.py", line 32, in <module>                                                            
    from .plots import generate_plots                                                                                  
  File "/home/server/miniconda/envs/fah-xchem-staging/lib/python3.7/site-packages/fah_xchem-0.1.0+64.g54f1a8f.dirty-py3.7.egg/fah_xchem/analysis/plots.py", line 23, in <module>                                                               
    from arsenic import plotting                                                                                       
  File "/home/server/miniconda/envs/fah-xchem-staging/lib/python3.7/site-packages/arsenic/plotting.py", line 3, in <module>                                                                                                                    
    from arsenic import stats, plotlying                                                                               
  File "/home/server/miniconda/envs/fah-xchem-staging/lib/python3.7/site-packages/arsenic/plotlying.py", line 3, in <module>                                                                                                                   
    import plotly.graph_objects as go                                                                                  
ModuleNotFoundError: No module named 'plotly'

glass-w commented 3 years ago

@jchodera I've added the plotly dependency but I think all of the Arsenic packages should be handled when running pip install here. All of the required packages are in the Arsenic yaml file here so it should work without having to install plotly etc separately or adding it to the fah-xchem yaml.

dotsdl commented 3 years ago

Reviewing this now @glass-w! This is currently the branch being used in production, so would like to get this merged before anything else.

glass-w commented 3 years ago

@dotsdl ok! Let me know if there is anything you'd like me to explain.

choderalab / fah-xchem