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AtomWorks is composed of two symbiotic libraries:
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-**atomworks.io:** A universal Python toolkit for parsing, cleaning, manipulating, and converting biological data (structures, sequences, small molecules). Built on the [biotite](https://www.biotite-python.org/) API, it seamlessly loads and exports between standard formats like mmCIF, PDB, FASTA, SMILES, MOL, and more.
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-**atomworks.ml:** Advanced dataset featurization and sampling for deep learning workflows that uses `atomworks.io` as its structural backbone. We provide a comprensive, pre-built and well-tested set of `Transforms` for common tasks that can be easily composed into full deep-learning pipelines; users may also create their own `Transforms` for custom operations.
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-**atomworks.ml:** Advanced dataset featurization and sampling for deep learning workflows that uses `atomworks.io` as its structural backbone. We provide a comprehensive, pre-built and well-tested set of `Transforms` for common tasks that can be easily composed into full deep-learning pipelines; users may also create their own `Transforms` for custom operations.
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For more detail on the motivation for and applications of AtomWorks, please see the [preprint](https://doi.org/10.1101/2025.08.14.670328).
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- Scripts to pre-process the PDB or other databases into dataframes appropriate for network training
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- Efficient sampling and batching utilities for training machine learning models
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Within the AtomWorks paradigm, the output of each `Transofrm` is not an opaque dictionary with model-specific tensors but instead an updated version of our atom-level structural representation (Biotite's `AtomArray`). Operations within – and between – pipelines thus maintain a common vocabulary of inputs and outputs.
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Within the AtomWorks paradigm, the output of each `Transform` is not an opaque dictionary with model-specific tensors but instead an updated version of our atom-level structural representation (Biotite's `AtomArray`). Operations within – and between – pipelines thus maintain a common vocabulary of inputs and outputs.
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---
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## Installation
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```
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```shell
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pip install atomworks # base installation version without torch (for only atomworks.io)
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pip install "atomworks[ml]"# with torch and ML dependencies (for atomworks.io plus atomworks.ml)
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pip install "atomworks[dev]"# with development dependencies
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If you are using [uv](https://docs.astral.sh/uv/reference/policies/versioning/) for package management, you can install atomworks with:
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```
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uv pip install "atomworks[ml,openbabel,dev]"
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```shell
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uv pip install "atomworks[ml,openbabel,dev]"
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```
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For more advanced setup options (including how to run workflows via apptainers) see the [full documentation](https://baker-laboratory.github.io/atomworks-dev/latest).
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