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Feature het code in pdb from smiles #150

Merged
merged 3 commits into from
Jul 9, 2024
Merged

Feature het code in pdb from smiles #150

merged 3 commits into from
Jul 9, 2024

Commits on Jul 8, 2024

  1. getting official HET code using pubchem. If successful, write the pdb… 

    … file with correct code instead of UNL
    @Jgmedina95
    Jgmedina95 committed Jul 8, 2024
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  2. add test to get Hetcode

    @Jgmedina95
    Jgmedina95 committed Jul 8, 2024
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Commits on Jul 9, 2024

  1. improving function descriptioon and correcting tpyo

    @Jgmedina95
    Jgmedina95 committed Jul 9, 2024
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