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@@ -18,20 +18,14 @@ Contact: Daisuke Kihara (dkihara@purdue.edu)
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For technical problems or questions, please reach to Xiao Wang (wang3702@purdue.edu).
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## Notice
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The newer version of Intel MKL will cause pyTorch to give the following error due to a symbol being removed: ImportError undefined symbol: `iJIT_NotifyEvent` is encountered.
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We have updated the environment.yml and requirements.txt to fix the version to an older version. Any previous installation should work just fine.
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If you have ever encountered this issue, please activate the conda env first and run `conda install mkl==2024.0`.
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## Citation:
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Xiao Wang, Han Zhu, Genki Terashi & Daisuke Kihara. DiffModeler: Large Macromolecular Structure Modeling for Cryo-EM Maps Using Diffusion Model. Nature Methods, accepted 2024.<br>
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Early Version available at [bioRxiv](https://www.biorxiv.org/content/10.1101/2024.01.20.576370v2)
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Xiao Wang, Han Zhu, Genki Terashi, Manav Taluja, & Daisuke Kihara. DiffModeler: large macromolecular structure modeling for cryo-EM maps using a diffusion model. Nature Methods, 2024. [Paper](https://www.nature.com/articles/s41592-024-02479-0) <br>
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```
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@article{wang2023DiffModeler,
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title={DiffModeler: Large Macromolecular Structure Modeling for Cryo-EM Maps Using Diffusion Model},
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@article{wang2024diffmodeler,
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title={DiffModeler: Large Macromolecular Structure Modeling for Cryo-EM Maps Using a Diffusion Model},
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author={Xiao Wang, Han Zhu, Genki Terashi, Manav Taluja, and Daisuke Kihara},
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journal={Nature Methods},
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year={2024}
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AlphaFold/Template single-chain structure and information file to indicate the path.
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Our example input can be found [here](https://github.com/kiharalab/DiffModeler/tree/master/example)
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## Notice
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The newer version of Intel MKL will cause pyTorch to give the following error due to a symbol being removed: ImportError undefined symbol: `iJIT_NotifyEvent` is encountered.
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We have updated the environment.yml and requirements.txt to fix the version to an older version. Any previous installation should work just fine.
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If you have ever encountered this issue, please activate the conda env first and run `conda install mkl==2024.0`.
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### Output File
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DiffModeler.cif: a CIF file that records the final modeled protein complex structure.
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Our example output can be found [here](https://kiharalab.org/emsuites/diffmodelder_example/output). All the intermediate results are also kept here.

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