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Paolo Tosco ptosco

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ptosco / SmartsSelfAndNbrs.ipynb
Created September 11, 2016 22:42
SmartsSelfAndNbrs
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ptosco / Morphine.ipynb
Created October 27, 2016 14:12
Morphine
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ptosco / fixedCtd.ipynb
Last active February 8, 2023 06:50
Add fixed point to force field, set distance constraints to it and finally set a position constraint on it
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ptosco / PartialChargeSDF.ipynb
Created October 31, 2016 18:10
PartialChargeSDF
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ptosco / Urea.ipynb
Created November 28, 2016 11:48
Urea
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ptosco / fragment_on_given_atom.ipynb
Created October 5, 2017 11:07
Fragment on given atom (two methods)
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ptosco / substructureMatchWithExplicitHs.ipynb
Last active January 29, 2018 10:33
substructureMatchWithExplicitHs
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ptosco / Properties_on_conformers.ipynb
Last active December 16, 2022 06:43
Properties on conformers
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ptosco / SubstructMatch_nonring.ipynb
Last active June 9, 2022 06:40
SubstructMatch_nonring
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ptosco / RGroups.ipynb
Created July 2, 2018 18:03
RGroups
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