feat: cardiolipins are now named according to the common convention

[comcon1]

This code

#!/usr/bin/env python3
from fairmd.lipids.core import initialize_databank
from fairmd.lipids import api
from fairmd.lipids.auxiliary import opconvertor
import pprint
ss = initialize_databank()
s = ss.loc(827)
opd = api.get_OP(s)
n = opconvertor.build_nice_OPdict(opd["TMCL"], s.lipids["TMCL"])
pprint.pprint(n)

Gives now this renaming:

{'glycerol backbone 1': [{'C': 'g1',
                          'H': '1',
                          'OP': -0.0448744,
                          'STD': 0.0357943},
                         {'C': 'g1', 'H': '2', 'OP': -0.1751, 'STD': 0.0320824},
                         {'C': 'g2',
                          'H': '1',
                          'OP': -0.181452,
                          'STD': 0.0295574},
                         {'C': 'g3',
                          'H': '1',
                          'OP': -0.243936,
                          'STD': 0.0252524},
                         {'C': 'g3',
                          'H': '2',
                          'OP': -0.214915,
                          'STD': 0.0308774}],
 'glycerol backbone 2': [{'C': 'g1',
                          'H': '1',
                          'OP': -0.174946,
                          'STD': 0.0300904},
                         {'C': 'g1',
                          'H': '2',
                          'OP': -0.0451302,
                          'STD': 0.0313436},
                         {'C': 'g2',
                          'H': '1',
                          'OP': -0.181545,
                          'STD': 0.0319113},
                         {'C': 'g3',
                          'H': '1',
                          'OP': -0.211739,
                          'STD': 0.0341871},
                         {'C': 'g3',
                          'H': '2',
                          'OP': -0.245898,
                          'STD': 0.0216968}],
 'headgroup': [{'C': "g1'", 'H': '1', 'OP': 0.0600742, 'STD': 0.0243621},
               {'C': "g1'", 'H': '2', 'OP': 0.0971831, 'STD': 0.0232866},
               {'C': "g2'", 'H': '1', 'OP': 0.0991765, 'STD': 0.0231395},
               {'C': "g3'", 'H': '1', 'OP': 0.0417517, 'STD': 0.0234833},
               {'C': "g3'", 'H': '2', 'OP': 0.115969, 'STD': 0.0249795}],
 'sn-1 1': [{'C': '2', 'H': '1', 'OP': -0.237052, 'STD': 0.019649},
            {'C': '2', 'H': '2', 'OP': -0.208036, 'STD': 0.0239502},
            {'C': '3', 'H': '1', 'OP': -0.175971, 'STD': 0.0147601},
            {'C': '3', 'H': '2', 'OP': -0.167442, 'STD': 0.0159514},
            {'C': '4', 'H': '1', 'OP': -0.199878, 'STD': 0.013414},
// ...
            {'C': '13', 'H': '1', 'OP': -0.0928769, 'STD': 0.0067256},
            {'C': '13', 'H': '2', 'OP': -0.0919833, 'STD': 0.00688426},
            {'C': '14', 'H': '1', 'OP': -0.0326735, 'STD': 0.00385615},
            {'C': '14', 'H': '2', 'OP': -0.0323991, 'STD': 0.0037793},
            {'C': '14', 'H': '3', 'OP': -0.0326691, 'STD': 0.00367202}],
 'sn-1 2': [{'C': '2', 'H': '1', 'OP': -0.242656, 'STD': 0.0169693},
            {'C': '2', 'H': '2', 'OP': -0.211591, 'STD': 0.0182651},
            {'C': '3', 'H': '1', 'OP': -0.179941, 'STD': 0.0139942},
            {'C': '3', 'H': '2', 'OP': -0.170615, 'STD': 0.0127402},
            {'C': '4', 'H': '1', 'OP': -0.203546, 'STD': 0.0119704},
            {'C': '4', 'H': '2', 'OP': -0.202832, 'STD': 0.011782},
            {'C': '5', 'H': '1', 'OP': -0.200352, 'STD': 0.0121586},
      // ...
            {'C': '14', 'H': '1', 'OP': -0.0328502, 'STD': 0.00375039},
            {'C': '14', 'H': '2', 'OP': -0.0336922, 'STD': 0.00383654},
            {'C': '14', 'H': '3', 'OP': -0.0325867, 'STD': 0.00485332}],
 'sn-2 1': [{'C': '2', 'H': '1', 'OP': -0.0806543, 'STD': 0.0225526},
            {'C': '2', 'H': '2', 'OP': -0.117309, 'STD': 0.0189882},
            {'C': '3', 'H': '1', 'OP': -0.203257, 'STD': 0.0143669},
            {'C': '3', 'H': '2', 'OP': -0.206751, 'STD': 0.0143241},
            {'C': '4', 'H': '1', 'OP': -0.210911, 'STD': 0.0136645},
            {'C': '4', 'H': '2', 'OP': -0.21331, 'STD': 0.0138081},
            {'C': '5', 'H': '1', 'OP': -0.221195, 'STD': 0.0140054},
            {'C': '5', 'H': '2', 'OP': -0.219976, 'STD': 0.0145714},
            {'C': '6', 'H': '1', 'OP': -0.213504, 'STD': 0.0149589},
   // ...
            {'C': '13', 'H': '2', 'OP': -0.10862, 'STD': 0.00935321},
            {'C': '14', 'H': '1', 'OP': -0.0275731, 'STD': 0.00399158},
            {'C': '14', 'H': '2', 'OP': -0.02711, 'STD': 0.00377359},
            {'C': '14', 'H': '3', 'OP': -0.0274805, 'STD': 0.00348814}],
 'sn-2 2': [{'C': '2', 'H': '1', 'OP': -0.0840992, 'STD': 0.0245398},
            {'C': '2', 'H': '2', 'OP': -0.11595, 'STD': 0.0198196},
            {'C': '3', 'H': '1', 'OP': -0.205055, 'STD': 0.015776},
            {'C': '3', 'H': '2', 'OP': -0.207858, 'STD': 0.0149858},
   // ...
            {'C': '13', 'H': '1', 'OP': -0.109674, 'STD': 0.00979831},
            {'C': '13', 'H': '2', 'OP': -0.109823, 'STD': 0.00939368},
            {'C': '14', 'H': '1', 'OP': -0.0273625, 'STD': 0.00397343},
            {'C': '14', 'H': '2', 'OP': -0.0281593, 'STD': 0.00394679},
            {'C': '14', 'H': '3', 'OP': -0.0274527, 'STD': 0.00454932}]}

---

📚 Documentation preview 📚: https://databank--514.org.readthedocs.build/

[mdondrup]

Great. I ran it through the UI updater, nothing unexpected, and all the new names accounted for. We need to manually start the UI update github action after this is merged into main.