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ChEB-AI
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SDF-based dataset support
Lint
#165:
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feature/sdf-support
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make sure that property cache is mutable
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catch mol processing errors
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fix function call
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avoid redundant property calculation
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make read_properties more flexible, don't recalculate properties
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fix read property
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update reader for mol objects
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add option for passing mol object, gentle error handling
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Merge pull request #31 from ChEB-AI/fix/predict_pipeline
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Prediction functional for Graphs
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update lost config fp
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make gatv2 as default
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adapt code for new logic to handle none returns
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Merge pull request #30 from ChEB-AI/documentation
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Documentation for Augmented graphs and GNI
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