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CKannas/Self-Adaptive MOEA Results - PCA - MDS.ipynb

Last active August 2, 2018 18:15
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Use RDKit, Scikit-Learn, Pandas to read molecules file (SMILES), calculate Tanimoto distance between the molecules and save them into a Pandas DataFrame for PCA analysis and visualisation. Uses a molecule file reader from proprietary software suite NSISSoft, but you can use RDKit's file readers as a replacement .
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Self-Adaptive MOEA Results - PCA - MDS.ipynb
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