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a/_sources/index.md.txt +++ b/_sources/index.md.txt @@ -10,9 +10,17 @@ If you are interested in this code, please wait for the official release to use ``` -# OpenKinome & KinoML +# KinoML -The [OpenKinome](https://openkinome.org) initiative aims to leverage the increasingly available bioactivity data and scalable computational resources to perform kinase-centric drug design in the context of structure-informed machine learning and free energy calculations. `KinoML` is the main library supporting these efforts. +Welcome to the Documentation of KinoML! The documentation is divided into two parts: + +* **User guide**: in this section you will learn how to use KinoML to filter and download data from a data base, featurize your kinase data so that it is ML friendly and train and evaluate a ML model on your featurized kinase data. You will also learn about the KinoML object model, and how to access each of these objects. We also provide a detailed examples of how to use every featurizer implemented within KinoML. + +* **Experiment tutorials**: this section shows how to use KinoML to ML structure-based experiments. All experiments are structure-based and they are all end to end, from data collection to model training and evaluation. + + + +KinoML falls under the [OpenKinome](https://openkinome.org) initiative, which aims to leverage the increasingly available bioactivity data and scalable computational resources to perform kinase-centric drug design in the context of structure-informed machine learning and free energy calculations. `KinoML` is the main library supporting these efforts. Do you want to know more about OpenKinome ecosystem? Check its [website](https://openkinome.org). @@ -20,20 +28,24 @@ Do you want to know more about OpenKinome ecosystem? Check its [website](https:/ ```{toctree} :caption: User guide -:maxdepth: 1 +:maxdepth: 3 :hidden: notebooks/getting_started.nblink notebooks/kinoml_object_model.nblink +notebooks/OpenEye_structural_featurizer.nblink +notebooks/Schrodinger_structural_featurizer.nblink ``` ```{toctree} -:caption: Tutorials -:maxdepth: 1 +:caption: Experiment tutorials +:maxdepth: 2 :hidden: -notebooks/OpenEye_structural_featurizer.nblink -notebooks/Schrodinger_structural_featurizer.nblink +notebooks/ligand-only-smiles-EGFR.nblink +notebooks/ligand-only-morgan1024-EGFR.nblink +notebooks/kinase-ligand-informed-smiles-sequence-EGFR.nblink +notebooks/kinase-ligand-informed-morgan-composition-EGFR.nblink ``` ```{toctree} diff --git a/_sources/notebooks/OpenEye_structural_featurizer.nblink.txt b/_sources/notebooks/OpenEye_structural_featurizer.nblink.txt index fcebf1ec..07853634 100644 --- a/_sources/notebooks/OpenEye_structural_featurizer.nblink.txt +++ b/_sources/notebooks/OpenEye_structural_featurizer.nblink.txt @@ -1 +1 @@ -{"path": "../../examples/OpenEye_structural_featurizer.ipynb"} \ No newline at end of file +{"path": "../../tutorials/getting_started/OpenEye_structural_featurizer_showcase.ipynb"} diff --git a/_sources/notebooks/Schrodinger_structural_featurizer.nblink.txt b/_sources/notebooks/Schrodinger_structural_featurizer.nblink.txt index 3e8406b7..6a3762ce 100644 --- a/_sources/notebooks/Schrodinger_structural_featurizer.nblink.txt +++ b/_sources/notebooks/Schrodinger_structural_featurizer.nblink.txt @@ -1 +1 @@ -{"path": "../../examples/Schrodinger_structural_featurizer.ipynb"} \ No newline at end of file +{"path": "../../tutorials/getting_started/Schrodinger_structural_featurizer_showcase.ipynb"} diff --git a/_sources/notebooks/getting_started.nblink.txt b/_sources/notebooks/getting_started.nblink.txt index 230fa541..2cc057d8 100644 --- a/_sources/notebooks/getting_started.nblink.txt +++ b/_sources/notebooks/getting_started.nblink.txt @@ -1 +1 @@ -{"path": "../../examples/getting_started.ipynb"} +{"path": "../../tutorials/getting_started/getting_started_with_kinoml.ipynb"} diff --git a/_sources/notebooks/kinase-ligand-informed-morgan-composition-EGFR.nblink.txt b/_sources/notebooks/kinase-ligand-informed-morgan-composition-EGFR.nblink.txt new file mode 100644 index 00000000..f56c3cde --- /dev/null +++ b/_sources/notebooks/kinase-ligand-informed-morgan-composition-EGFR.nblink.txt @@ -0,0 +1 @@ +{"path": "../../tutorials/experiments/kinase-ligand-informed-morgan-composition-EGFR/experiments_notebook.ipynb"} diff --git a/_sources/notebooks/kinase-ligand-informed-smiles-sequence-EGFR.nblink.txt b/_sources/notebooks/kinase-ligand-informed-smiles-sequence-EGFR.nblink.txt new file mode 100644 index 00000000..fa515e22 --- /dev/null +++ b/_sources/notebooks/kinase-ligand-informed-smiles-sequence-EGFR.nblink.txt @@ -0,0 +1 @@ +{"path": "../../tutorials/experiments/kinase-ligand-informed-smiles-sequence-EGFR/experiment_notebook.ipynb"} diff --git a/_sources/notebooks/kinoml_object_model.nblink.txt b/_sources/notebooks/kinoml_object_model.nblink.txt index d6c8e900..764b3101 100644 --- a/_sources/notebooks/kinoml_object_model.nblink.txt +++ b/_sources/notebooks/kinoml_object_model.nblink.txt @@ -1 +1 @@ -{"path": "../../examples/kinoml_object_model.ipynb", "extra-media": ["../../kinoml/data/"]} \ No newline at end of file +{"path": "../../tutorials/getting_started/kinoml_object_model.ipynb", "extra-media": ["../../kinoml/data/"]} diff --git a/_sources/notebooks/ligand-only-morgan1024-EGFR.nblink.txt b/_sources/notebooks/ligand-only-morgan1024-EGFR.nblink.txt new file mode 100644 index 00000000..67ae5a57 --- /dev/null +++ b/_sources/notebooks/ligand-only-morgan1024-EGFR.nblink.txt @@ -0,0 +1 @@ +{"path": "../../tutorials/experiments/ligand-only-morgan1024-EGFR/experiment_notebook.ipynb"} diff --git a/_sources/notebooks/ligand-only-smiles-EGFR.nblink.txt b/_sources/notebooks/ligand-only-smiles-EGFR.nblink.txt new file mode 100644 index 00000000..6d808120 --- /dev/null +++ b/_sources/notebooks/ligand-only-smiles-EGFR.nblink.txt @@ -0,0 +1 @@ +{"path": "../../tutorials/experiments/ligand-only-smiles-EGFR/experiment_notebook.ipynb"} \ No newline at end of file diff --git a/api/kinoml/_version/index.html b/api/kinoml/_version/index.html index 8bd69024..85f545ca 100644 --- a/api/kinoml/_version/index.html +++ b/api/kinoml/_version/index.html @@ -55,8 +55,8 @@ - + @@ -226,7 +226,7 @@

  • - Getting Started + Getting started with KinoML
  • @@ -239,20 +239,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
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  • + + + Ligand-only SMILES experiment + + +
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  • @@ -277,7 +305,39 @@ Submodules +
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  • - Getting Started + Getting started with KinoML
  • @@ -239,20 +239,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
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  • + + + Ligand-only SMILES experiment + + +
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  • + + + Kinase informed morgan 1024 experiment
  • @@ -270,8 +298,96 @@ Subpackages + +
  • diff --git a/api/kinoml/analysis/metrics/index.html b/api/kinoml/analysis/metrics/index.html index 137275dd..e967d2b6 100644 --- a/api/kinoml/analysis/metrics/index.html +++ b/api/kinoml/analysis/metrics/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
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  • + + + Ligand-only morgan 1024 experiment + + +
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  • + + + Kinase informed SMILES experiment + + +
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  • @@ -271,8 +299,78 @@ Subpackages + +
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  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/core/components/index.html b/api/kinoml/core/components/index.html index 16ad96ed..07dded77 100644 --- a/api/kinoml/core/components/index.html +++ b/api/kinoml/core/components/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
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  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/core/conditions/index.html b/api/kinoml/core/conditions/index.html index 6b6a0f92..c5b0f99a 100644 --- a/api/kinoml/core/conditions/index.html +++ b/api/kinoml/core/conditions/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
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  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/core/index.html b/api/kinoml/core/index.html index 85fe46e3..e6f11ba2 100644 --- a/api/kinoml/core/index.html +++ b/api/kinoml/core/index.html @@ -55,8 +55,8 @@ - + @@ -226,7 +226,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -239,20 +239,48 @@
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  • @@ -270,8 +298,96 @@ Subpackages + +
  • diff --git a/api/kinoml/core/ligands/index.html b/api/kinoml/core/ligands/index.html index 593a74e2..86fe4dcc 100644 --- a/api/kinoml/core/ligands/index.html +++ b/api/kinoml/core/ligands/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
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  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/core/measurements/index.html b/api/kinoml/core/measurements/index.html index 8db579a1..9b8a0ba5 100644 --- a/api/kinoml/core/measurements/index.html +++ b/api/kinoml/core/measurements/index.html @@ -55,8 +55,8 @@ - + @@ -229,7 +229,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -242,20 +242,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -273,8 +301,78 @@ Subpackages + +
  • diff --git a/api/kinoml/core/proteins/index.html b/api/kinoml/core/proteins/index.html index 860387ed..2c797baf 100644 --- a/api/kinoml/core/proteins/index.html +++ b/api/kinoml/core/proteins/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/core/sequences/index.html b/api/kinoml/core/sequences/index.html index 2f9f3b27..b79f53db 100644 --- a/api/kinoml/core/sequences/index.html +++ b/api/kinoml/core/sequences/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/core/systems/index.html b/api/kinoml/core/systems/index.html index f8d3eeda..22929d7f 100644 --- a/api/kinoml/core/systems/index.html +++ b/api/kinoml/core/systems/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/databases/index.html b/api/kinoml/databases/index.html index d3c30a31..b74bccc9 100644 --- a/api/kinoml/databases/index.html +++ b/api/kinoml/databases/index.html @@ -55,8 +55,8 @@ - + @@ -226,7 +226,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -239,20 +239,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -270,8 +298,96 @@ Subpackages + +
  • diff --git a/api/kinoml/databases/klifs/index.html b/api/kinoml/databases/klifs/index.html index fd34ca3f..fd333aed 100644 --- a/api/kinoml/databases/klifs/index.html +++ b/api/kinoml/databases/klifs/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/databases/pdb/index.html b/api/kinoml/databases/pdb/index.html index c265eee4..36cd168d 100644 --- a/api/kinoml/databases/pdb/index.html +++ b/api/kinoml/databases/pdb/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/databases/uniprot/index.html b/api/kinoml/databases/uniprot/index.html index 2518bc34..31d01488 100644 --- a/api/kinoml/databases/uniprot/index.html +++ b/api/kinoml/databases/uniprot/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/datasets/chembl/index.html b/api/kinoml/datasets/chembl/index.html index 91725a0d..27926411 100644 --- a/api/kinoml/datasets/chembl/index.html +++ b/api/kinoml/datasets/chembl/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • @@ -334,7 +432,7 @@

    Module Contents
    -class kinoml.datasets.chembl.ChEMBLDatasetProvider
    +class kinoml.datasets.chembl.ChEMBLDatasetProvider(measurements: Iterable[kinoml.core.measurements.BaseMeasurement], metadata: dict = None)

    Bases: kinoml.datasets.core.MultiDatasetProvider

    This provider relies heavily on openkinome/kinodata data ingestion pipelines. It will load ChEMBL activities from its releases page.

    diff --git a/api/kinoml/datasets/core/index.html b/api/kinoml/datasets/core/index.html index 92640753..a9c4ce41 100644 --- a/api/kinoml/datasets/core/index.html +++ b/api/kinoml/datasets/core/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@

  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/datasets/groups/index.html b/api/kinoml/datasets/groups/index.html index 213fa199..972e7278 100644 --- a/api/kinoml/datasets/groups/index.html +++ b/api/kinoml/datasets/groups/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/datasets/index.html b/api/kinoml/datasets/index.html index 386b2623..45d9e302 100644 --- a/api/kinoml/datasets/index.html +++ b/api/kinoml/datasets/index.html @@ -55,8 +55,8 @@ - + @@ -226,7 +226,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -239,20 +239,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -270,7 +298,95 @@ Subpackages +
  • diff --git a/api/kinoml/datasets/pkis2/index.html b/api/kinoml/datasets/pkis2/index.html index 8ff2331c..a1dffb42 100644 --- a/api/kinoml/datasets/pkis2/index.html +++ b/api/kinoml/datasets/pkis2/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • @@ -333,7 +431,7 @@

    Module Contents
    -class kinoml.datasets.pkis2.PKIS2DatasetProvider
    +class kinoml.datasets.pkis2.PKIS2DatasetProvider(measurements: Iterable[kinoml.core.measurements.BaseMeasurement], metadata: dict = None)

    Bases: kinoml.datasets.core.DatasetProvider

    Loads the PKIS2 dataset as provided in _Progress towards a public chemogenomic set for protein kinases and a call for contributions [1].

    diff --git a/api/kinoml/datasets/torch_datasets/index.html b/api/kinoml/datasets/torch_datasets/index.html index 716dcc50..b37d54b0 100644 --- a/api/kinoml/datasets/torch_datasets/index.html +++ b/api/kinoml/datasets/torch_datasets/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@

  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/datasets/torch_geometric_datasets/index.html b/api/kinoml/datasets/torch_geometric_datasets/index.html index f0180c61..aba6ee22 100644 --- a/api/kinoml/datasets/torch_geometric_datasets/index.html +++ b/api/kinoml/datasets/torch_geometric_datasets/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/docking/OEDocking/index.html b/api/kinoml/docking/OEDocking/index.html index 4a1d8829..980279b3 100644 --- a/api/kinoml/docking/OEDocking/index.html +++ b/api/kinoml/docking/OEDocking/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/docking/SCHRODINGERDocking/index.html b/api/kinoml/docking/SCHRODINGERDocking/index.html index 24a22d02..c22072c5 100644 --- a/api/kinoml/docking/SCHRODINGERDocking/index.html +++ b/api/kinoml/docking/SCHRODINGERDocking/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/docking/index.html b/api/kinoml/docking/index.html index de531a24..f3e5fcad 100644 --- a/api/kinoml/docking/index.html +++ b/api/kinoml/docking/index.html @@ -55,8 +55,8 @@ - + @@ -226,7 +226,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -239,20 +239,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -270,8 +298,96 @@ Subpackages + +
  • diff --git a/api/kinoml/features/complexes/index.html b/api/kinoml/features/complexes/index.html index 6133c0e9..59fb4208 100644 --- a/api/kinoml/features/complexes/index.html +++ b/api/kinoml/features/complexes/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/features/core/index.html b/api/kinoml/features/core/index.html index ea78086f..bb73d166 100644 --- a/api/kinoml/features/core/index.html +++ b/api/kinoml/features/core/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/features/index.html b/api/kinoml/features/index.html index 0e3c63b7..cbd2c28a 100644 --- a/api/kinoml/features/index.html +++ b/api/kinoml/features/index.html @@ -55,8 +55,8 @@ - + @@ -226,7 +226,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -239,20 +239,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -270,8 +298,96 @@ Subpackages + +
  • diff --git a/api/kinoml/features/ligand/index.html b/api/kinoml/features/ligand/index.html index c8372894..9c9e5f4f 100644 --- a/api/kinoml/features/ligand/index.html +++ b/api/kinoml/features/ligand/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/features/protein/index.html b/api/kinoml/features/protein/index.html index 829de62c..20a372f3 100644 --- a/api/kinoml/features/protein/index.html +++ b/api/kinoml/features/protein/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • @@ -385,7 +483,8 @@

    Module Contents
    _retrieve_sequence(system: Union[kinoml.core.systems.ProteinSystem, kinoml.core.systems.ProteinLigandComplex]) str
    -
    +

    Implement in your component-specific subclass!

    +
    diff --git a/api/kinoml/index.html b/api/kinoml/index.html index 3990fe89..6885672f 100644 --- a/api/kinoml/index.html +++ b/api/kinoml/index.html @@ -55,8 +55,8 @@ - + @@ -71,7 +71,7 @@ - + @@ -225,7 +225,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -238,20 +238,48 @@

  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -291,15 +319,99 @@ Subpackages + +
  • Submodules + +
  • @@ -459,7 +571,7 @@

    Package Contents

  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -270,8 +298,96 @@ Subpackages + +
  • diff --git a/api/kinoml/ml/lightning_modules/index.html b/api/kinoml/ml/lightning_modules/index.html index 957f2dee..43e19cb1 100644 --- a/api/kinoml/ml/lightning_modules/index.html +++ b/api/kinoml/ml/lightning_modules/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
  • - Tutorials + + OpenEye Structural Featurizer +
  • - OpenEye Structural Featurizer + Schrodinger Structural Featurizer
  • + Experiment tutorials - Schrodinger Structural Featurizer +
  • +
  • + + + Ligand-only SMILES experiment + + +
  • +
  • + + + Ligand-only morgan 1024 experiment + + +
  • +
  • + + + Kinase informed SMILES experiment + + +
  • +
  • + + + Kinase informed morgan 1024 experiment
  • @@ -271,8 +299,78 @@ Subpackages + +
  • diff --git a/api/kinoml/ml/tensorflow_models/index.html b/api/kinoml/ml/tensorflow_models/index.html index 5d1d8ff0..f79e72ff 100644 --- a/api/kinoml/ml/tensorflow_models/index.html +++ b/api/kinoml/ml/tensorflow_models/index.html @@ -55,8 +55,8 @@ - + @@ -227,7 +227,7 @@
  • - Getting Started + Getting started with KinoML
  • @@ -240,20 +240,48 @@
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  • diff --git a/index.html b/index.html index 6578a937..f49112ac 100644 --- a/index.html +++ b/index.html @@ -6,7 +6,7 @@ - + @@ -50,14 +50,14 @@ - OpenKinome & KinoML — KinoML 0.1 documentation + KinoML — KinoML 0.1 documentation - + @@ -71,7 +71,7 @@ - + @@ -110,7 +110,7 @@
    KinoML - OpenKinome & KinoML + KinoML
    -
    -

    OpenKinome & KinoML

    -

    The OpenKinome initiative aims to leverage the increasingly available bioactivity data and scalable computational resources to perform kinase-centric drug design in the context of structure-informed machine learning and free energy calculations. KinoML is the main library supporting these efforts.

    +
    +

    KinoML

    +

    Welcome to the Documentation of KinoML! The documentation is divided into two parts:

    +
      +
    • User guide: in this section you will learn how to use KinoML to filter and download data from a data base, featurize your kinase data so that it is ML friendly and train and evaluate a ML model on your featurized kinase data. You will also learn about the KinoML object model, and how to access each of these objects. We also provide a detailed examples of how to use every featurizer implemented within KinoML.

    • +
    • Experiment tutorials: this section shows how to use KinoML to ML structure-based experiments. All experiments are structure-based and they are all end to end, from data collection to model training and evaluation.

    • +
    +

    KinoML falls under the OpenKinome initiative, which aims to leverage the increasingly available bioactivity data and scalable computational resources to perform kinase-centric drug design in the context of structure-informed machine learning and free energy calculations. KinoML is the main library supporting these efforts.

    Do you want to know more about OpenKinome ecosystem? Check its website.

    @@ -334,12 +367,12 @@

    OpenKinome & KinoML -

    Sphinx 4.5.0. diff --git a/notebooks/OpenEye_structural_featurizer.html b/notebooks/OpenEye_structural_featurizer.html index d5749d8b..2e8e24f9 100644 --- a/notebooks/OpenEye_structural_featurizer.html +++ b/notebooks/OpenEye_structural_featurizer.html @@ -6,7 +6,7 @@ - + @@ -56,8 +56,8 @@ - + @@ -229,7 +229,7 @@
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  • - - Tutorials -
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    KLIFSConformationTemplatesFeaturiz

  • Last updated on - Apr 22, 2022. + Dec 20, 2023.
    Created using Sphinx 4.5.0. diff --git a/notebooks/Schrodinger_structural_featurizer.html b/notebooks/Schrodinger_structural_featurizer.html index ea8d375a..921767f3 100644 --- a/notebooks/Schrodinger_structural_featurizer.html +++ b/notebooks/Schrodinger_structural_featurizer.html @@ -6,7 +6,7 @@ - + @@ -56,8 +56,8 @@ - + @@ -74,7 +74,7 @@ - + @@ -229,7 +229,7 @@
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    KLIFSConformationTemplatesFeaturiz - Sphinx 4.5.0. diff --git a/notebooks/getting_started.html b/notebooks/getting_started.html index 746fef56..32b999f0 100644 --- a/notebooks/getting_started.html +++ b/notebooks/getting_started.html @@ -6,7 +6,7 @@ - + @@ -50,14 +50,14 @@ - Getting Started — KinoML 0.1 documentation + Getting started with KinoML — KinoML 0.1 documentation - + @@ -75,7 +75,7 @@ - + @@ -114,7 +114,7 @@
    KinoML - Getting Started + Getting started with KinoML
    @@ -230,26 +230,36 @@ - + - Getting Started + Getting started with KinoML