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adding lg code#191

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Sidney-Lisanza merged 10 commits intomainfrom
add_LG
Sep 9, 2025
Merged

adding lg code#191
Sidney-Lisanza merged 10 commits intomainfrom
add_LG

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@Sidney-Lisanza
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Description

adding latentgenerator code to lobster

Type of Change

  • Bug fix
  • [X ] New feature
  • Documentation update
  • Performance improvement
  • Code refactoring

from typing import Optional

import lobster.model.latent_generator.latent_generator as latent_generator
import sys
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why is sys needed?

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so that there aren't two cmdline folders in lobster, could you pls move the actual entry point to lobster/cmdline and keep the definitions like class LatentEncoderDecoder somewhere inside src/model/latent_generator. Then src/lobster/model/latent_generator/latent_generator/cmdline could be deleted

# Ligand Models
# These models are optimized for ligand structure analysis
"LG Ligand 20A": {
"description": "Ligand only model with 20Å spatial attention",
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I think these should be hydra configs that are loaded?

description="Load a TokenizerMulti model and encode inputs",
formatter_class=argparse.RawDescriptionHelpFormatter,
epilog="""
Available Models:
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I think should be created on the fly based on the loaded configs to avoid having to keep it up to date manually?

Main function for loading a model and encoding inputs.
"""
# Use argparse instead of hydra for better handling of paths with '=' in them
parser = argparse.ArgumentParser(
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let's switch to hydra?

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do we need all PDBs here or would just one be enough? to avoid having the repo too large. there is some PDB file in test_data already btw

@karinazad
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LG is double nested src/lobster/model/latent_generator/latent_generator - should just be src/lobster/model/latent_generator?

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stuff inside cmdline seems a bit overloaded and includes some model definitions etc - would be good to split it up?

@Sidney-Lisanza Sidney-Lisanza merged commit adfb0a5 into main Sep 9, 2025
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@Sidney-Lisanza Sidney-Lisanza deleted the add_LG branch September 9, 2025 21:30
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2 participants