Paolo Tosco ptosco
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| <!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> | |
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ptosco
/ GetBestRMS.html
Created
October 17, 2019 22:49
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| <!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
/ DummyPDBAtoms.ipynb
Created
October 30, 2019 13:20
Round-trip a molecule with dummy atoms through a PDB block
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ptosco
/ ExplicitHs.ipynb
Last active
November 5, 2019 22:41
Explicit, implicit and "real" hydrogens in the RDKit
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| <!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
/ o3a_score_only.ipynb
Created
November 26, 2019 21:47
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ptosco
/ FeedStringToMolSupplier.ipynb
Created
December 11, 2019 22:46
Feed a string to a MolSupplier
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ptosco
/ FeedStringToMolSupplier.ipynb
Created
December 11, 2019 22:46
Feed a string to a MolSupplier
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ptosco
/ FeedStringToMolSupplier.ipynb
Created
December 11, 2019 22:46
Feed a string to a MolSupplier
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