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docs/poli-docs/_build/html/_sources/index.md

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# poli 🧪: a library of discrete objective functions
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[![Testing (conda, python 3.9)](https://github.com/MachineLearningLifeScience/poli/actions/workflows/python-tox-testing-including-conda.yml/badge.svg)](https://github.com/MachineLearningLifeScience/poli/actions/workflows/python-tox-testing-including-conda.yml) [![Test (conda, python 3.9)](https://github.com/MachineLearningLifeScience/poli-baselines/actions/workflows/python-tox-testing.yml/badge.svg)](https://github.com/MachineLearningLifeScience/poli-baselines/actions/workflows/python-tox-testing.yml)
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[poli](https://github.com/MachineLearningLifeScience/poli) is a library of discrete objective functions for benchmarking optimization algorithms. Examples include:
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- 🔬 **stability** of mutations from a wildtype protein (using [foldx](https://foldxsuite.crg.eu/) or [rasp](https://github.com/KULL-Centre/_2022_ML-ddG-Blaabjerg)).
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- 🧪 **docking scores** of ligands to proteins (using [dockstring](https://github.com/dockstring/dockstring), [pyscreener](https://github.com/coleygroup/pyscreener) and [pytdc](https://tdcommons.ai/functions/oracles/)).
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- A numpy interface. Inputs are `np.array`s of strings, outputs are `np.array`s of floats.
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- `SMILES` and `SELFIES` support for small molecule manipulation.
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This documentation also discusses [`poli-baselines`](https://github.com/MachineLearningLifeScience/poli-baselines), a collection of optimizers of these discrete black box functions which is currently in alpha stage.
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This documentation also discusses [`poli-baselines`](https://github.com/MachineLearningLifeScience/poli-baselines), a collection of optimizers of these discrete black box functions.
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## Getting started
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<section class="tex2jax_ignore mathjax_ignore" id="poli-a-library-of-discrete-objective-functions">
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<h1>poli 🧪: a library of discrete objective functions<a class="headerlink" href="#poli-a-library-of-discrete-objective-functions" title="Permalink to this heading">#</a></h1>
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<p><a class="reference external" href="https://github.com/MachineLearningLifeScience/poli/actions/workflows/python-tox-testing-including-conda.yml"><img alt="Testing (conda, python 3.9)" src="https://github.com/MachineLearningLifeScience/poli/actions/workflows/python-tox-testing-including-conda.yml/badge.svg" /></a> <a class="reference external" href="https://github.com/MachineLearningLifeScience/poli-baselines/actions/workflows/python-tox-testing.yml"><img alt="Test (conda, python 3.9)" src="https://github.com/MachineLearningLifeScience/poli-baselines/actions/workflows/python-tox-testing.yml/badge.svg" /></a></p>
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<p><a class="reference external" href="https://github.com/MachineLearningLifeScience/poli">poli</a> is a library of discrete objective functions for benchmarking optimization algorithms. Examples include:</p>
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<ul class="simple">
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<li><p>🔬 <strong>stability</strong> of mutations from a wildtype protein (using <a class="reference external" href="https://foldxsuite.crg.eu/">foldx</a> or <a class="reference external" href="https://github.com/KULL-Centre/_2022_ML-ddG-Blaabjerg">rasp</a>).</p></li>
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<li><p>A numpy interface. Inputs are <code class="docutils literal notranslate"><span class="pre">np.array</span></code>s of strings, outputs are <code class="docutils literal notranslate"><span class="pre">np.array</span></code>s of floats.</p></li>
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<li><p><code class="docutils literal notranslate"><span class="pre">SMILES</span></code> and <code class="docutils literal notranslate"><span class="pre">SELFIES</span></code> support for small molecule manipulation.</p></li>
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</ul>
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<p>This documentation also discusses <a class="reference external" href="https://github.com/MachineLearningLifeScience/poli-baselines"><code class="docutils literal notranslate"><span class="pre">poli-baselines</span></code></a>, a collection of optimizers of these discrete black box functions which is currently in alpha stage.</p>
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<p>This documentation also discusses <a class="reference external" href="https://github.com/MachineLearningLifeScience/poli-baselines"><code class="docutils literal notranslate"><span class="pre">poli-baselines</span></code></a>, a collection of optimizers of these discrete black box functions.</p>
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<section id="getting-started">
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<h2>Getting started<a class="headerlink" href="#getting-started" title="Permalink to this heading">#</a></h2>
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<p>A good place to start is the next chapter! <a class="reference internal" href="getting_started/getting_started.html"><span class="doc std std-doc">Go to Getting Started</span></a>.</p>

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docs/poli-docs/index.md

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# poli 🧪: a library of discrete objective functions
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[![Testing (conda, python 3.9)](https://github.com/MachineLearningLifeScience/poli/actions/workflows/python-tox-testing-including-conda.yml/badge.svg)](https://github.com/MachineLearningLifeScience/poli/actions/workflows/python-tox-testing-including-conda.yml) [![Test (conda, python 3.9)](https://github.com/MachineLearningLifeScience/poli-baselines/actions/workflows/python-tox-testing.yml/badge.svg)](https://github.com/MachineLearningLifeScience/poli-baselines/actions/workflows/python-tox-testing.yml)
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[poli](https://github.com/MachineLearningLifeScience/poli) is a library of discrete objective functions for benchmarking optimization algorithms. Examples include:
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- 🔬 **stability** of mutations from a wildtype protein (using [foldx](https://foldxsuite.crg.eu/) or [rasp](https://github.com/KULL-Centre/_2022_ML-ddG-Blaabjerg)).
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- 🧪 **docking scores** of ligands to proteins (using [dockstring](https://github.com/dockstring/dockstring), [pyscreener](https://github.com/coleygroup/pyscreener) and [pytdc](https://tdcommons.ai/functions/oracles/)).
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- A numpy interface. Inputs are `np.array`s of strings, outputs are `np.array`s of floats.
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- `SMILES` and `SELFIES` support for small molecule manipulation.
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This documentation also discusses [`poli-baselines`](https://github.com/MachineLearningLifeScience/poli-baselines), a collection of optimizers of these discrete black box functions which is currently in alpha stage.
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This documentation also discusses [`poli-baselines`](https://github.com/MachineLearningLifeScience/poli-baselines), a collection of optimizers of these discrete black box functions.
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## Getting started
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