[ENH] Replace PFOA with 5NU7 and 1BRQ #198
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fkiraly
requested changes
Nov 25, 2025
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I think you can already see by the fact that so many locations are affected that something isn't quite right.
- can you add loaders
load_5nu7andload_1brqto be used in example code? - Why are you just deleting the 1GNH and PFOA loaders? I see no reason for that, add them back please.
- the function
structure_loaderfeels unnecessary. It just aliasesPDBParser.get_structure. Youcan also see that it was a bad idea since you need to use unnevessarylambdaexpressions to make current code work. I suggest: remove. - the function
mol_loaderfeels unnecssary. It just aliasesMoleculeLoader.__init__. It would be useful of allpdbstrings could be used, but currently only two can? I suggest: remove.
satvshr
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Fixes #197.
from the issue description: As discussed in the weekly on 20/11/2025 we will be replacing PFOA with 5NU7 and 1BRQ, given that is what is mostly used by the corporation partners of ecoSPECS. I am going to directly add them to the library as they are about 200kb in size.