ljmartin
/ sasa_in_numpy.ipynb
Created
March 10, 2024 06:28
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ljmartin
/ combiningKi_simulation.ipynb
Last active
April 29, 2024 08:10
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ljmartin
/ tautomer_with_fps.ipynb
Created
March 1, 2024 00:28
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ljmartin
/ tautomer_energies.ipynb
Last active
February 26, 2024 03:19
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ljmartin
/ hbx_viewer.ipynb
Last active
February 13, 2024 06:26
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ljmartin
/ syngenta-rdkit-indigo-rxn-parse.ipynb
Last active
February 9, 2024 03:37
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ljmartin
/ smarts-match.ipynb
Created
February 9, 2024 00:27
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ljmartin
/ rdkitMailListTatutomerExample.ipynb
Created
February 5, 2024 02:21
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ljmartin
/ draw-hb-interactions.py
Last active
February 1, 2024 04:40
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| def setBasicNitrogens(mol): | |
| nitrogens = [i[0] for i in mol.GetSubstructMatches(Chem.MolFromSmarts('N'))] | |
| for nidx in nitrogens: | |
| atom = mol.GetAtomWithIdx(nidx) | |
| if atom.GetIsAromatic(): | |
| continue | |
| bonds = atom.GetBonds() | |
| conj = any([b.GetIsConjugated() for b in bonds]) | |
| if conj: | |
| continue |
ljmartin
/ hbonds-with-rdkit.ipynb
Created
January 2, 2024 09:03
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