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View Code? Open in Web Editor NEWA Python toolbox to work with molecular similarity
Home Page: https://vlachosgroup.github.io/AIMSim/README.html
License: MIT License
A Python toolbox to work with molecular similarity
Home Page: https://vlachosgroup.github.io/AIMSim/README.html
License: MIT License
Move similarity searches heavy lifting to C++
see this errant line in similarity_measures.py
. The second except
is unreachable.
Let user set the filename in the config for outputting min max similarity molecules
K-Means with cluster choice and silhouette scores
PCA transformation for clustering and visualization
In the Outlier Detection task, plot the data-set in a 2D representation and highlight the outlier for visual verification.
The list of options in the dropdowns for the UI is currently hardcoded. It should instead be pulling from the main molSim classes using the getters for the currently supported fingerprint/descriptor.
Add a quick sampler to randomly subsample data
Including the plot_settings
sub-task under the visualize_dataset
task no longer causes the similarity PDF to be plotted. This can be reproduced by running the provided example file molSim/config.yaml
as described in the README.
Negative L-0 norm similarity metric is not working with Morgan Fingerprints
Isolation Forest implementation
Graphical User Interface to select options and populate configuration files
All similarity measures are not symmetric.
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