Jose Manuel jose-manuel
jose-manuel
/ gen_2d_rdkit.ipynb
Last active
January 20, 2023 01:30
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jose-manuel
/ pick_best_2d_rdkit.ipynb
Created
April 11, 2019 08:41
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jose-manuel
/ maybe_bug_murcko_drawing.ipynb
Last active
August 28, 2019 16:07
Possible inconsistency between smiles and drawing of a molecule after murcko scaffold extraction
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jose-manuel
/ error_depiction_score.ipynb
Created
August 30, 2019 14:54
error when computing depiction score
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jose-manuel
/ draw_murcko_scaffolds.ipynb
Created
February 28, 2020 15:10
Draw Murcko Scaffolds Extraction as Reaction with Kekulized Molecules
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jose-manuel
/ potential_problem_canonical_tautomer.ipynb
Last active
March 13, 2020 08:55
Potential roblem with a canonical tautomer
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