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XuhanLiu / DrugEx

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
MIT License
196 stars 67 forks source link

Minor changes to make DrugEx run "out-of-the-box" #7

Closed martin-sicho closed 1 year ago

martin-sicho commented 4 years ago

I had to make some minor changes when playing around with DrugEx because some of the scripts would not execute correctly anymore and there was also an issue of high memory consumption (see 2c1d8031a55c4a878c5baf0c9f4cdacb6c913ff3). I decided to compile the changes into a PR so that people who are trying to run the code or reproduce the results from the paper have a bit easier job.

We already discussed some of the changes, but do take a look because I could've still made a mistake somewhere. There is a lot of commits, but there are actually very few and minor changes to the files themselves so this one should be easy to review.

martin-sicho commented 1 year ago

This is now obsolete (see https://github.com/CDDLeiden/DrugEx)