MultipleComparisons allows to calculate and process extended (e.g., n-ary) similarity indices. The basic theory is detailed in: "Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics", R. A. Miranda-Quintana, D. Bajusz, A. Rácz, K. Héberger; J. Cheminformatics https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00505-3
Some applications are presented in: "Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection", R. A. Miranda-Quintana, A. Rácz, D. Bajusz, K. Héberger; J. Cheminformatics https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00504-4
MultipleComparisons is distributed under GPL License version 3 (GPLv3).
Python >= 3.3; http://www.python.org/
Numpy >= 1.9.1; http://www.numpy.org/
SciPy >= 0.11.0; http://www.scipy.org/
Matplotlib >= 1.0; http://matplotlib.org/
The folder "indices" contains the classes used to calculate and process the n-ary indices. The folder "post_processing" contains auxiliary functionality that can be used to process the results (generating files with the results of the comparisons, sum of ranking differences, preparation of input files for ANOVA analysis). The folder 'condensed_version' has a simpler (and more efficient) version of the implementation.
- ECS_MeDiv: linearly-scaling extended similarity-based diversity selection algorithm with binary similarity tie breaker criterion.
Please, cite both the associated manuscripts:
"Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics", R. A. Miranda-Quintana, D. Bajusz, A. Rácz, K. Héberger; J. Cheminformatics 13 (32), 2021, https://doi.org/10.1186/s13321-021-00505-3
"Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection", R. A. Miranda-Quintana, A. Rácz, D. Bajusz, K. Héberger; J. Cheminformatics 13 (33), 2021, https://doi.org/10.1186/s13321-021-00504-4
And this repository:
