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Trying to make the CCP4 install clearer
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jkosinski authored and DimaMolod committed Oct 16, 2024
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Expand Up @@ -268,27 +268,40 @@ cd AlphaPulldownSnakemake
>If you want to use the latest version from GitHub replace `--tag X.X.X` to `--branch main`
**Install CCP4 package**:
To install the software needed for [the anaysis step](https://github.com/KosinskiLab/AlphaPulldown?tab=readme-ov-file#3-analysis-and-visualization), please follow these instructions:
To install the software needed for [the analysis step](https://github.com/KosinskiLab/AlphaPulldown?tab=readme-ov-file#3-analysis-and-visualization), please follow these instructions:

Download so-called Singularity image with our analysis software package
```bash
singularity pull docker://kosinskilab/fold_analysis:latest
singularity build --sandbox <writable_image_dir> fold_analysis_latest.sif
# Download the top one from https://www.ccp4.ac.uk/download/#os=linux
```
<writable_image_dir> can be any temporary directory and can be deleted later.

Download CCP4 from https://www.ccp4.ac.uk/download/#os=linux and copy to your server
```bash
tar xvzf ccp4-9.0.003-linux64.tar.gz
cd ccp4-9
cp bin/pisa bin/sc <writable_image_dir>/software/
cp /lib/* <writable_image_dir>/software/lib64/
singularity build <new_image.sif> <writable_image_dir>
```

Create a new Singularity with CCP4 included
```bash
cd <directory where you want to keep your local software>
singularity build fold_analysis_latest_withCCP4.sif <writable_image_dir>
```
It should create `fold_analysis_latest_withCCP4.sif` file.

You can delete the <writable_image_dir> now.

## 2. Configuration

Adjust `config/config.yaml` for your particular use case.

If you want to use CCP4 for analysis, open `config/config.yaml` in a text editor and change the path to the analysis container to:

```yaml
analysis_container : "/path/to/new_image.sif"
analysis_container : "/path/to/fold_analysis_latest_withCCP4.sif"
```
**input_files**
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