Commit 1aa871ff authored by Karl Leswing's avatar Karl Leswing
Browse files

yapf

parent 368df41e

deepchem/utils/dependencies.py

+3 −0
Original line number Diff line number Diff line
@@ -3,6 +3,7 @@ This file is for lazily importing optional dependencies 
"""

import importlib





def import_lazy(module_name):

  try:

    module = importlib.import_module(module_name)
@@ -11,6 +12,8 @@ def import_lazy(module_name): 
    print("Warning: No %s installed on your system" % module_name)

    print("Attempting to run %s will throw runtime errors")

    return None





xgboost = import_lazy("xgboost")

pdbfixer = import_lazy("pdbfixer")

simtk = import_lazy("simtk")

deepchem/utils/rdkit_util.py

+2 −1
Original line number Diff line number Diff line
@@ -54,7 +54,8 @@ def add_hydrogens_to_mol(mol): 
    fixer.addMissingHydrogens(7.4)



    hydrogenated_io = StringIO()

    simtk.openmm.app.PDBFile.writeFile(fixer.topology, fixer.positions, hydrogenated_io)

    simtk.openmm.app.PDBFile.writeFile(fixer.topology, fixer.positions,

                                       hydrogenated_io)

    hydrogenated_io.seek(0)

    return Chem.MolFromPDBBlock(

        hydrogenated_io.read(), sanitize=False, removeHs=False)

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