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Paolo Tosco ptosco

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ptosco / FeedStringToMolSupplier.ipynb
Created December 11, 2019 22:46
Feed a string to a MolSupplier
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@ptosco
ptosco / FeedStringToMolSupplier.ipynb
Created December 11, 2019 22:46
Feed a string to a MolSupplier
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@ptosco
ptosco / FeedStringToMolSupplier.ipynb
Created December 11, 2019 22:46
Feed a string to a MolSupplier
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ptosco / o3a_score_only.ipynb
Created November 26, 2019 21:47
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ptosco / AdjustRingTorsions.html
Created November 10, 2019 19:08
AdjustRingTorsions
<!DOCTYPE html>
<html>
<head><meta charset="utf-8" />
<title>AdjustRingTorsions</title>
<script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.1.10/require.min.js"></script>
<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/2.0.3/jquery.min.js"></script>
@ptosco
ptosco / ExplicitHs.ipynb
Last active November 5, 2019 22:41
Explicit, implicit and "real" hydrogens in the RDKit
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ptosco / DummyPDBAtoms.ipynb
Created October 30, 2019 13:20
Round-trip a molecule with dummy atoms through a PDB block
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ptosco / GetBestRMS.html
Created October 17, 2019 22:49
<!DOCTYPE html>
<html>
<head><meta charset="utf-8" />
<title>GetBestRMS</title>
<script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.1.10/require.min.js"></script>
<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/2.0.3/jquery.min.js"></script>
@ptosco
ptosco / o3a_restraints.html
Created June 18, 2019 13:40
O3A alignment with restraints
<!DOCTYPE html>
<html>
<head><meta charset="utf-8" />
<title>o3a_restraint_aliphatic</title>
<script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.1.10/require.min.js"></script>
<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/2.0.3/jquery.min.js"></script>
@ptosco
ptosco / o3a_restraints.ipynb
Created June 18, 2019 13:39
O3A alignment with restraints
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