[ENH] MoleculeLoader support for PSeAAC#231
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prashantpandeygit wants to merge 1 commit intogc-os-ai:mainfrom
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[ENH] MoleculeLoader support for PSeAAC#231prashantpandeygit wants to merge 1 commit intogc-os-ai:mainfrom
MoleculeLoader support for PSeAAC#231prashantpandeygit wants to merge 1 commit intogc-os-ai:mainfrom
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fkiraly
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Feb 16, 2026
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Great! Thanks for contributing!
To align this with the current design: you should inherit AptaNetPSeAAC from BaseTransform.
Feel free to suggest minimal modifications to BaseTransform if it does not fit.
I would also move the PSeAAC algorithms to the trafos folder.
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for the also tests for |
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resolves #46
Added
MoleculeLoaderas input type forPseAACandAptaNetPseAAC, for the string input it is parsed as before (returns 1D array), and forMoleculeLoader(returns list of 1D arrays)-tests to be added