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hypowergravity authored Aug 28, 2024
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Testing the tool with Bacteriorhodopsin data.
There are two python scripts which can be used to run, reproduce images as in the [published article](https://doi.org/10.1021/acs.jcim.4c00858)
.
The name of the scripts are [residem_unit_test.py](residem_unit_test.py) and [SVD_unit_test.py](SVD_unit_test.py).
The main script ([residem_unit_test.py](residem_unit_test.py)) can be used to test the tool and reproduce the certain figures as in [published article](https://doi.org/10.1021/acs.jcim.4c00858)
The name of the scripts are `residem_unit_test.py` and `SVD_unit_test.py` which are available in tests directory.
The main script `residem_unit_test.py` can be used to test the tool and reproduce the certain figures as in [published article](https://doi.org/10.1021/acs.jcim.4c00858)
.
This script computes the isomorphous difference density for Bacteriorhodopsin(bR) for 13 time delays as published by [Nango et al.](https://www.science.org/doi/10.1126/science.aah3497)

Single computation approximately takes around 3-5 minutes in personal laptop. The script [residem_unit_test.py](residem_unit_test.py)
Single computation approximately takes around 3-5 minutes in personal laptop. The script `residem_unit_test.py`
may take some time (~1 hour) to compute for 13 datasets.

The testing can be done using the following commands.

```bash
conda activate residem
python reside_unit_test.py
cd tests
python residem_unit_test.py
# after completeion of the above the follwoing can be submitted.
python SVD_unit_test.py

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