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ptosco / EZ_stereo.ipynb
Created Jul 29, 2020
EZ double bond stereochemistry in RDKit
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View OverlayBenzeneNaphthalene.ipynb
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View SmilesFromCSV.ipynb
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View SubstructMatchAromaticity.ipynb
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View DistinctMatches.ipynb
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View UniquifyMatches.ipynb
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@ptosco
ptosco / ImplicitExplicitRealHs.ipynb
Created Feb 18, 2020
Implciit, explicit and real Hs in the context of molecule fragmentation
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View FMCSPlatformDep.ipynb
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View FragmentOnSomeBonds.ipynb
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@ptosco
ptosco / FragmentOnBonds.ipynb
Created Jan 8, 2020
Different ways to fragment a molecule on some bonds
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