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Installation
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============
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- To install ``torch-molecule ``, follow these steps:
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+ This document explains how to install ``torch-molecule `` and any extra packages you may need.
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- 1. **Create a Conda environment **::
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+ Installation Steps
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+ ------------------
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- .. code-block:: bash
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+ Follow these steps in order.
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- conda create --name torch_molecule python=3.11.7
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- conda activate torch_molecule
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+ Create a Conda Environment
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+ ~~~~~~~~~~~~~~~~~~~~~~~~~~
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- 2. ** Install using pip (0.1.0) **::
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+ .. code-block :: bash
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- .. code-block:: bash
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+ conda create --name torch_molecule python=3.11.7
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+ conda activate torch_molecule
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- pip install torch-molecule
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+ a. Install via pip
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+ ~~~~~~~~~~~~~~~~~~
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- 3. ** Install from source for the latest version **:
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+ .. code-block :: bash
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- Clone the repository::
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+ pip install torch-molecule
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- .. code-block :: bash
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+ b. Install from Source (Latest Version)
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+ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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- git clone https://github.com/liugangcode/torch-molecule
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- cd torch-molecule
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+ .. code-block :: bash
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- Install::
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+ git clone https://github.com/liugangcode/torch-molecule
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+ cd torch-molecule
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- .. code-block :: bash
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+ Then install:
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+
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+ .. code-block :: bash
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+
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+ pip install .
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- pip install .
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+ c. Editable Install for Development
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+ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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- 4. ** Install editable ``torch_molecule`` (for development) **:
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+ To work on the code directly, install in "editable" mode.
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- Clone the repository: :
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+ 1. Clone the repository (if you have not already) :
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.. code-block :: bash
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git clone https://github.com/liugangcode/torch-molecule
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+ cd torch-molecule
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- Install the requirements: :
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+ 2. Install the dependencies :
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.. code-block :: bash
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pip install -r requirements.txt
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- Editable install: :
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+ 3. Install in editable mode :
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.. code-block :: bash
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@@ -54,8 +64,10 @@ To install ``torch-molecule``, follow these steps:
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Additional Packages
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-------------------
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+ Some models require extra libraries. Install these packages if you use the corresponding model:
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+
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+------------------------------+-------------------+
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- | Model | Required Packages |
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+ | Model | Required Package |
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+==============================+===================+
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| HFPretrainedMolecularEncoder | transformers |
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+------------------------------+-------------------+
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