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yoshida-lab / XenonPy

XenonPy is a Python Software for Materials Informatics
http://xenonpy.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Example notebooks #197

Open knobeee opened 4 years ago

knobeee commented 4 years ago

Hi folks,

I tried to use your tool by using your documentation and examples share in /samples.

Unfortunately, I'm not able at the moment to reproduce your experiment. I have some issues with your descriptor module. Some part are not working.

Is it possible to propose an example to use XenonPy on external SMILES data set loaded via pandas dataframe? with a full detailed procedure to generate RNN, to create transfer learning and finally use iQSPR option.

Thank in advance,

stewu5 commented 3 years ago

I am very sorry for the belated reply. We missed this issue back in Jun and we have been working on a major update since then. We will release v0.5 which include an update to allow our modules to take pandas.DataFrame as an input (particularly for descriptors). Typically, we recommend users to input a list of SMILES when converting to descriptors using our descriptor classes. Can you let me know which part of the sample code was not working for you?

Regarding RNN, we are interested in making use of RNN as well. Can you tell me specifically what kind of applications you are having in mind?

Thank you and I apologize once again for the very belated response.