Commit 89fabc26 authored by nd-02110114's avatar nd-02110114
Browse files

🐛 fix bug

parent 8b6e06e7

README.md

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Original line number Original line Diff line number Diff line
@@ -45,7 +45,7 @@ DeepChem currently supports Python 3.5 through 3.7 and requires these packages o 
DeepChem has a number of "soft" requirements.  

DeepChem has a number of "soft" requirements.  

If you face `ImportError: No module named XXXX`, you may need to install some packages.

If you face `ImportError: No module named XXXX`, you may need to install some packages.





Please check [the documents](https://deepchem.readthedocs.io/en/latest/requirements.html##soft-requirements) about the details of soft requirements.

Please check [the document](https://deepchem.readthedocs.io/en/latest/requirements.html##soft-requirements) about the details of soft requirements.





## Installation

## Installation

deepchem/utils/rdkit_util.py

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@@ -267,7 +267,7 @@ def load_molecule(molecule_file, 
    # TODO: This is wrong. Should return all molecules

    # TODO: This is wrong. Should return all molecules

    my_mol = suppl[0]

    my_mol = suppl[0]

  elif ".pdbqt" in molecule_file:

  elif ".pdbqt" in molecule_file:

    pdb_block = pdbqt_utils.pdbqt_to_pdb(molecule_file)

    pdb_block = pdbqt_to_pdb(molecule_file)

    my_mol = Chem.MolFromPDBBlock(

    my_mol = Chem.MolFromPDBBlock(

        str(pdb_block), sanitize=False, removeHs=False)

        str(pdb_block), sanitize=False, removeHs=False)

    from_pdb = True

    from_pdb = True

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