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SPICE amino acids for --mol_str #64

Merged
merged 4 commits into from
Sep 4, 2023
Merged

SPICE amino acids for --mol_str #64

merged 4 commits into from
Sep 4, 2023

Commits on Sep 1, 2023

  1. SPICE amino acids for --mol_str

    @paolot-gc
    paolot-gc committed Sep 1, 2023
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  2. adding h5py to requirements.txt

    @paolot-gc
    paolot-gc committed Sep 1, 2023
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Commits on Sep 4, 2023

  1. access PubChem to get geometries

    @paolot-gc
    paolot-gc committed Sep 4, 2023
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  2. Merge branch 'main' into Adding_SPICE_dataset

    @AlexanderMath
    AlexanderMath authored Sep 4, 2023
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