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richardjgowers / cdk_example.ipynb
Created July 18, 2023 16:59
CDK2 example
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richardjgowers / lomap_radial_with_openfe.ipynb
Created May 31, 2023 08:28
Create a radial network using OpenFE and Lomap Atom Mapper
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richardjgowers / zarr.ipynb
Created July 16, 2022 18:15
zarr prototype
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richardjgowers / openmm_to_rdkit.ipynb
Created May 24, 2022 17:23
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richardjgowers / readingXYZ.ipynb
Last active July 8, 2019 14:30
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richardjgowers / custom_attrs.ipynb
Created November 26, 2018 02:49
Custom TopologyAttrs in MDAnalysis
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richardjgowers / timing-2.ipynb
Created November 17, 2018 13:46
Timing distance searching in MDAnalysis and BioPython
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richardjgowers / timing-2.ipynb
Created November 17, 2018 13:46
Timing distance searching in MDAnalysis and BioPython
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richardjgowers / implicit_all.ipynb
Created October 12, 2018 14:30
For scipy issue 3168
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richardjgowers / uniq.ipynb
Created June 24, 2018 20:21
Unique v2
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