benchmarking_platform

benchmarking_platform copied to clipboard

Updates to datasets II code

1

Things in this PR: - Get the scripts which operate on datasets II working in python 3 - Add additional scorers for: XGB, balanced random forests, LMNB - Swap the...

greglandrum

Hi~ what is the inverse of the function GetMorganFingerprintAsBitVect()?

ICDI0906

In the course of using this benchmark, I just recently noticed a small error, regarding the line: https://github.com/rdkit/benchmarking_platform/blob/f37fc620cd9d74e3ccb89b778d54770b6c6080d7/scoring/data_sets_I/calculate_scored_lists.py#L179 ...which occurs in several similarly-named Python scripts. Since single_score[fp] is a tuple...

baoilleach

Hi, I get an error when trying to run the fingerprint_lib.py. I use the following command from ipython notebook. This error is reproducible for me because I did with the...

sawsimeon