Open danielhollas opened 2 months ago
scikit-learn is only used for PCA to align molecular axes in SmilesWidget. Pulling such a heavy dependency just for this is an overkill. I am not sure if it is even still needed, and I am sure there must be less heavy-weight to do it.
https://stats.stackexchange.com/questions/235882/pca-in-numpy-and-sklearn-produces-different-results
Past PRs for context: https://github.com/aiidalab/aiidalab-widgets-base/pull/160 https://github.com/aiidalab/aiidalab-widgets-base/pull/164
scikit-learn is only used for PCA to align molecular axes in SmilesWidget. Pulling such a heavy dependency just for this is an overkill. I am not sure if it is even still needed, and I am sure there must be less heavy-weight to do it.
https://stats.stackexchange.com/questions/235882/pca-in-numpy-and-sklearn-produces-different-results
Past PRs for context: https://github.com/aiidalab/aiidalab-widgets-base/pull/160 https://github.com/aiidalab/aiidalab-widgets-base/pull/164