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Jose Manuel jose-manuel

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View gen_2d_rdkit.ipynb
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jose-manuel / maybe_bug_murcko_drawing.ipynb
Last active Aug 28, 2019
Possible inconsistency between smiles and drawing of a molecule after murcko scaffold extraction
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jose-manuel / error_depiction_score.ipynb
Created Aug 30, 2019
error when computing depiction score
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jose-manuel / draw_murcko_scaffolds.ipynb
Created Feb 28, 2020
Draw Murcko Scaffolds Extraction as Reaction with Kekulized Molecules
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jose-manuel / potential_problem_canonical_tautomer.ipynb
Last active Mar 13, 2020
Potential roblem with a canonical tautomer
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