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docs/index.rst

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contain the root `toctree` directive.
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Welcome to moldrug (AKA mouse)'s documentation!
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===============================================
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.. include:: ../README.rst
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Index

docs/source/modules/opt.rst

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Opt
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===========
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.. automodule:: moldrug.opt
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:members:
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:special-members: __init__, __call__

docs/source/moldrug-dahsboard.md

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## Inputs
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- `pbz2` file. Exported when the command line is used. This file can be generated by calling the function {py:func}`moldrug.utils.compressed_pickle`. The classes {py:class}`moldrug.utils.Local` and {py:class}`moldrug.utils.GA` have already this method implemented (`pickle`).
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- `pdb` file. The protein PDB if you would like to check the Protein-Ligand interaction network. In this case the `pdbqt` attribute of the {py:class}`moldrug.utils.Individual` shoud have been updated to the docking pose. This is done automatically by the classes {py:class}`moldrug.utils.GA` and {py:class}`moldrug.utils.Local`
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- `pbz2` file. Exported when the command line is used. This file can be generated by calling the function {py:func}`moldrug.utils.compressed_pickle`. The classes {py:class}`moldrug.opt.Local` and {py:class}`moldrug.opt.GA` have already this method implemented (`pickle`).
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- `pdb` file. The protein PDB if you would like to check the Protein-Ligand interaction network. In this case the `pdbqt` attribute of the {py:class}`moldrug.utils.Individual` shoud have been updated to the docking pose. This is done automatically by the classes {py:class}`moldrug.opt.GA` and {py:class}`moldrug.opt.Local`
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## Upload pbz2
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docs/source/notebooks/advance-topics.ipynb

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docs/source/notebooks/constraint-docking.ipynb

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docs/source/notebooks/desirability.ipynb

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docs/source/notebooks/how-to.ipynb

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docs/source/notebooks/moldrug-without-receptor.ipynb

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