The compressed files contain three folders "data", "train", "predict" folders and a file "README.md".
The folder "data" contains O.mds.train.txt and O.mds.text.input.txt.
"O.mds.train.txt" is the training dataset for the reaction rate constants of alkanes with O radical.
"O.mds.text.input.txt" is the prediction dataset for the reaction rate constants of alkanes with O radical.
The folder "train" contains rate_fnn.py and note.sh.
"rate_fnn.py" is the codes for training.
"note.sh" is the shell script that runs "rate_fnn.py".
The folder "predict" contains fnnweight.py, input.csv and note.sh.
"fnnwight.py" is the codes for predicting.
"input.csv" is an exemplified input file for predicting the reaction rate constants.
"input.csv" contains similarity, four Mordred generated descriptors, temperature.
"note.sh" is the shell script that runs "fnnweight.py".
"README.md" includes the detailed introduction on how to train the model and how to predict the reaction rate constants.
You can download the compressed files from this webpage.