Patrick Walters

Results 15 repositories owned by Patrick Walters

blog_posts

17
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3
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Practical Cheminformatics Blog Posts

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chem_tutorial

81
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17
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fragment_expansion

19
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8
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Software tools for fragment-based drug discovery (FBDD)

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Free-Wilson

43
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12
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An implementation of the Free-Wilson SAR analysis method using the RDKit

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kmeans

17
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9
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K-means clustering

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metk

22
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10
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Model Evaluation Toolkit

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practicalcheminformatics

23
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4
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practical_cheminformatics_tutorials

290
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47
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Practical Cheminformatics Tutorials

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rd_filters

83
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33
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A script to run structural alerts using the RDKit and ChEMBL

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resources

169
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20
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A Highly Opinionated List of Open Source Cheminformatics Resources

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