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README.md

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[![Generic badge](https://img.shields.io/badge/version-1.0.0-blue.svg)](https://shields.io/)
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[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7023191.svg)](https://doi.org/10.5281/zenodo.7023191)
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![POEM](./docs/_img/poem_toc_jm2c00931_0011.jpg)
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<p align="center">
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![POEM](./docs/_img/poem_toc_jm2c00931_0011.jpg)
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</p>
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## Description
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`<path_to_your_ichem>/IChem ../cdk8_structures/5hbh_protein.mol2 <fragment>.mol2 > <fragment>.ifp` <br>
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Outputs:
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- sdf available on [zenodo](https://zenodo.org/record/7023191)
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- interactions available on [zenodo](https://zenodo.org/record/7023191)
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- interactions file: cfh_xx_fragN.ifp
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<br>
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assignment of CDK8 areas <br>
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`conda deactivate` <br>
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`conda activate delinker` (state of our conda env: envs/delinker.yml)<br>
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`conda activate delinker` (state of our conda env: `envs/delinker.yml`)<br>
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`python ../scripts/select_fragments_round1.py -f ../output_files/procare_scores.tsv -d . -p ../cdk8_structures/5hbh_protein.mol2 -c ../cdk8_structures/5hbh_cavityALL_p0-p1-p6.mol2` <br>
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Outputs: <br>
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## Help and issues
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##### Signal issues
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https://github.com/kimeguida/POEM/issues
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##### Support contacts
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Merveille Eguida: keguida'[at]'unistra[dot]fr
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Didier Rognan, PhD: rognan'[at]'unistra[dot]fr
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Merveille Eguida: keguida'[at]'unistra'[dot]'fr
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Didier Rognan, PhD: rognan'[at]'unistra'[dot]'fr
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## Prospective applications

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