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Update README.md (Install CCP4 and other)
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gilep authored and DimaMolod committed Oct 15, 2024
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Expand Up @@ -184,6 +184,8 @@ alphafold_database/ # Total: ~ 2.2 TB (download: 438
> [!NOTE]
> Since the local installation of all genetic databases is space-consuming, you can alternatively use the [remotely-run MMseqs2 and ColabFold databases](https://github.com/sokrypton/ColabFold). Follow the corresponding [instructions](#13-run-using-mmseqs2-and-colabfold-databases-faster). However, for AlphaPulldown to function, you must download the parameters stored in the `params/` directory of the AlphaFold database.
<br>
<br>

# Snakemake AlphaPulldown

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**Download The Pipeline**:
This will download the version specified by '--tag' of the snakemake pipeline and create the repository AlphaPulldownSnakemake or any other name you choose.

```bash
snakedeploy deploy-workflow \
https://github.com/KosinskiLab/AlphaPulldownSnakemake \
AlphaPulldownSnakemake \
--tag 1.4.0
cd AlphaPulldownSnakemake
```
>[!NOTE]
>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:

```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
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>
```

Then open `AlphaPulldownSnakemake/config/config.yaml` in a text editor and change the path to the analysis container to:

```yaml
analysis_container : "/path/to/new_image.sif"
```
## 2. Configuration
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![Snakemake rulegraph](manuals/dag.png)

For using CCP4 programs to further enrich generated statistics, please follow these instructions:
```bash
singularity pull docker://kosinskilab/fold_analysis:latest
singularity build --sandbox <writable_image_dir> fold_analysis.sif

# Download the top one from https://www.ccp4.ac.uk/download/#os=linux
cp -r ccp4-9.0.003-linux64.tar.gz <writable_image_dir>/tmp
cd <writable_image_dir>/tmp
tar xvzf ccp4-9.0.003-linux64.tar.gz
cd ccp4-9
cp bin/pisa bin/sc /software/
cp /lib/* /software/lib64/

singularity build <new_image.sif> <writable_image_dir>
```
Then open AlphaPulldownSnakemake/config/config.yaml in a text editor and change the path to the analysis container to:
```yaml
analysis_container : "/path/to/new_image.sif"
```
<br>
<br>

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