Christos Kannas CKannas
CKannas
/ RDKit Reactions.ipynb
Created
February 12, 2014 12:02
Example of reaction enumeration with RDKit, based on Greg Landrum's example http://nbviewer.ipython.org/gist/greglandrum/4316430/Reactions.ipynb
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CKannas
/ N8 BioHub Transformations.ipynb
Last active
August 29, 2015 13:56
Encode transformations to SMIRKS, for N8 BioHub project.
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CKannas
/ SMARTS Substructure Matching.ipynb
Last active
August 29, 2015 13:56
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CKannas
/ N8 BioHub Fragmentation Sample.ipynb
Last active
August 29, 2015 13:58
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CKannas
/ Fragmentation Bug Maybe.ipynb
Last active
August 29, 2015 13:58
Fragment compounds to hydrophobic and hydrophilic fragments using pharmacophore information.
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CKannas
/ Hydrophilic - Hydrophobic Fragmentation using Pharmacophores.ipynb
Created
April 17, 2014 11:25
Fragment compounds into hydrophilic and hydrophobic fragments. Does not break rings and keeps terminal carbons connected on hydrophobic fragments.
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CKannas
/ Sanitization_Errors.ipynb
Created
April 24, 2014 10:02
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CKannas
/ Mean Diversity
Created
July 17, 2014 16:58
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CKannas
/ Get_Substructure_Matches.ipynb
Created
December 9, 2014 22:32
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CKannas
/ Generalised SMARTS.ipynb
Created
May 19, 2017 12:36
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