Xiangwei Zhu comments

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                                            Xiangwei Zhu

no module named openmm

Have you solved this issue? Got the same issue here with openmm 7.5.1. After upgrading to openmm 8, it will throw out another error: ModuleNotFoundError: No module named 'simtk.openmm.app.internal.

This is a lucky demo When I change the data generation process, the prediction of the variance is wrong

@conan-ux I got a similar issue. Have you tried tuning the learning rate?

TypeError: in method 'new_OBMol'

Got it. Thanks a lot.

Add automatic data type inference to PandasTools.LoadSDF

> Hi there, Would something like the following make sense to you? > > import rdkit from rdkit.Chem import RDConfig,PandasTools import os from dtype_diet import report_on_dataframe, optimize_dtypes sdfFile = os.path.join(RDConfig.RDDataDir,'NCI/first_200.props.sdf')...

Errors for prediction with templates

> Perhaps you can try running the same prediction without a template in the YAML file, and it will work. This question may help you [#300](https://github.com/jwohlwend/boltz/issues/300#issue-3126084532) Thanks for the comments....