Instruction
-
Create the env using conda.
conda install --yes --file requirements.txt
-
Since the
dgl.chem
submodule has been moved to a single packageDGL-LifeSci
fromdgl
after v0.4.3, we need to alter the dgl package with its earlier version to make this code work.
Caution
You may confuse for the error OSError: [WinError 126]
Possible causes:
- missing runtime c++ library
- some package(s) are incompatible for version gap
After fixing the bug above by using pip install dgl==0.4.2
instead of conda install ...
, I got another error prompt 'rdmolfiles' is not defined
.
I looked into the source code of mol_to_graph()
and eventually realized that an importError occurred soundlessly.