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Paolo Tosco ptosco

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ptosco / OverlayBenzeneNaphthalene.ipynb
Created June 30, 2020 20:01
OverlayBenzeneNaphthalene
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ptosco / SmilesFromCSV.ipynb
Created May 28, 2020 13:58
SmilesFromCSV
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ptosco / SubstructMatchAromaticity.ipynb
Created May 19, 2020 14:39
SubstructMatchAromaticity
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ptosco / DistinctMatches.ipynb
Last active January 18, 2024 01:12
DistinctMatches
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ptosco / UniquifyMatches.ipynb
Last active January 18, 2024 01:12
UniquifyMatches
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ptosco / ImplicitExplicitRealHs.ipynb
Created February 18, 2020 13:04
Implciit, explicit and real Hs in the context of molecule fragmentation
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ptosco / FMCSPlatformDep.ipynb
Created January 26, 2020 18:16
FMCSPlatformDep
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ptosco / FragmentOnSomeBonds.ipynb
Created January 12, 2020 18:38
FragmentOnSomeBonds
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ptosco / FragmentOnBonds.ipynb
Created January 8, 2020 11:47
Different ways to fragment a molecule on some bonds
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ptosco / ExtractHETATMFromPdb.ipynb
Created December 16, 2019 16:51
Extract all HETATM fragments as separate RDKit mols
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