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### Q_robot environment: | ||
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Add the following four lines to your ~/.bashrc file | ||
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``` | ||
### Q_robot | ||
export ROBOT=$HOME/bin/q-robot | ||
export PATH=$PATH:$ROBOT/actions:$ROBOT/friends/vtst/vtstscripts-937 | ||
export PYTHONPATH=$PYTHONPATH:$ROBOT/brain | ||
``` | ||
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### Dependencies | ||
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pdftotext | ||
scholarly | ||
selenium | ||
RDkit | ||
openbabel | ||
xyz2mol | ||
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### Useful Commands | ||
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#### To install pip3 | ||
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```bash | ||
sudo apt-get update | ||
sudo apt install python3-pip | ||
``` | ||
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#### To install pdftotext | ||
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https://github.com/jalan/pdftotext | ||
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```bash | ||
sudo apt-get install build-essential libpoppler-cpp-dev pkg-config python-dev | ||
pip3 install pdftotext --user | ||
``` | ||
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#### To install scholarly, selenium | ||
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https://github.com/OrganicIrradiation/scholarly | ||
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https://github.com/SeleniumHQ/selenium/ | ||
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```bash | ||
pip3 install scholarly --user | ||
pip3 install selenium --user | ||
``` | ||
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#### RDkit, Openbabel | ||
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See website. | ||
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#### xyz2mol | ||
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https://github.com/jensengroup/xyz2mol# q-robot |