Christos Kannas CKannas
CKannas
/ RDKit_Substructure_Matching_Hangs.ipynb
Created
March 26, 2021 09:21
RDKit Substructure Matching hangs for large molecule & pattern with many chiral centers when useChirality is True.
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CKannas
/ DummyMatch-CKannas.ipynb
Created
August 23, 2018 14:45
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CKannas
/ Compare eMEGA SAMOEA MOARF Seliciclib.ipynb
Created
August 2, 2018 18:22
PhD Research: Compare eMEGA, SAMOEA Top 10 solutions to MOARF solutions and design target.
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CKannas
/ Self-Adaptive MOEA Solutions Plots.ipynb
Created
August 2, 2018 18:19
Self-Adaptive MOEA Solutions across runs
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CKannas
/ Self-Adaptive MOEA Results - PCA.ipynb
Created
August 2, 2018 18:18
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.
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CKannas
/ Self-Adaptive MOEA Results - PCA - MDS.ipynb
Last active
August 2, 2018 18:15
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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CKannas
/ RDKit Library Enumeration.ipynb
Created
January 17, 2018 21:53
Iterative Library Enumeration usinf RDKit
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CKannas
/ Generalised SMARTS.ipynb
Created
May 19, 2017 12:36
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CKannas
/ Get_Substructure_Matches.ipynb
Created
December 9, 2014 22:32
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