search

hkmztrk / DeepDTA

215 stars 107 forks source link

Help with installation #37

Closed lindachiap closed 10 months ago

lindachiap commented 1 year ago

Hi, I am new to python and would like to install and use DeepDTA, but the README file does not give any details about installation. Please could you let me know how best to install and start running DeepDTA? Is there a way I can install it with pip? Do I have to clone the repo? If so, how do I start using the package from there? Any help much appreciated.

hkmztrk commented 1 year ago

Hi @lindachiap, you first need to clone the repository and then create an environment with the specified versions of the required packages in https://github.com/hkmztrk/DeepDTA#requirements.

Once you activated the environment you should be able to replicate the experiments using the instructions here https://github.com/hkmztrk/DeepDTA#usage

The implementation in this repo uses Keras - if you are interested in working with Pytorch, please check this thread: https://github.com/hkmztrk/DeepDTA/issues/35

marvinvanaalst commented 1 year ago

Hey there @hkmztrk , I added an environment.yml file that streamlines this process in pull request #38 If you don't want to merge this, please add pydot and scikit-learn to the README file, as they are needed, but were missing in the current description

Cheers and thanks

hkmztrk commented 10 months ago

Thanks @marvinvanaalst! I also added a tested environment just now.

@lindachiap hope you were able to solve this.

Otherwise, please refer to deepdta.yml or @marvinvanaalst 's suggested environment here.