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cambDI / camb

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StandardiseMolecules #4

Open mitangguoguon opened 6 years ago

mitangguoguon commented 6 years ago

Hi all, When I run the example (logS), I found that "StandardiseMolecules" can not write the "molecular properties" in the input sdf file to property file. How can I fix this error? Thank you

anukratig commented 6 years ago

Hello all,

I am facing the same problem. "StandariseMolecules" function does not write to the sdf file created. Is there any other package to be installed to fix this error? Or some other solution?

Thanks

souzacpaulo commented 5 years ago

hello all, I am facing the same problem. The properties.csv file do not contain the EXPT column. Did you solved this problem? If so, how did you resolve it?

thanks

isidroc commented 5 years ago

Hello, Can you please copy here the output of: "head properties.csv"?

Thanks

souzacpaulo commented 5 years ago

Dear Isidro, thank you, I resolved the problem by reading the sdf file, extracting the logS values and defining they as expt. I have been trying to reproduce the data of Camb examples (logS). However, when I come to process the data set (more precisely: dataset <- GetCVTrainControl(dataset, folds = 5)) the output give the following warning:

repeats has no meaning for this resampling method.

and at the following steps i got stuck at the line: greedy <- caretEnsemble(all.models, iter = 1000). I tried to convert all.models to a caretList to work with this line. But, then the Camb gives me the output : There were missing values in resampled performance measures. could you help me with this?

thanks