diff --git a/README.md b/README.md index 0c2a9d56a22783256f790b6cbeabd3d713b9107d..69f5e4d419d6b4a6b24a67885054b9a35e7e296d 100644 --- a/README.md +++ b/README.md @@ -1,13 +1,34 @@ # Translate ColabFold PDB files into ModelCIF -This Git repo holds a (containerised) application to format [PDB](http://www.wwpdb.org/documentation/file-format-content/format33/v3.3.html) files together with some extra data into [ModelCIF](https://mmcif.wwpdb.org/dictionaries/mmcif_ma.dic/Index/) files. Its primary target are [ColabFold](https://colabfold.mmseqs.com) projects, so together with the input PDB file, the ColabFold configuration is needed and scores. +This Git repository holds a (containerised) application to format [PDB](http://www.wwpdb.org/documentation/file-format-content/format33/v3.3.html) files together with some extra data into [ModelCIF](https://mmcif.wwpdb.org/dictionaries/mmcif_ma.dic/Index/) files. Its primary target are [ColabFold](https://colabfold.mmseqs.com) projects, so together with the input PDB file, the ColabFold configuration is needed and scores. -The actual translation script uses [OpenStructure](https://openstructure.org) to deal with some of the biological/ chemical data. To spare you the installation process, we provide a Docker container ready to convert your data. +The actual translation script uses [OpenStructure](https://openstructure.org) to deal with some of the biological/ chemical data. To spare you the installation process, we provide a [Docker container](https://www.docker.com) ready to convert your data. [[_TOC_]] ## Get the translation app +There are two ways to get the Docker container: pull it from our [GitLab registry](https://git.scicore.unibas.ch/schwede/ma-wilkins-import/container_registry) or build it from the [Dockerfile](Dockerfile) in this Git repository. + +<!-- +- pull from GitLab registry +- build from Dockerfile + --> + ## Run the translation app +<!-- +- Docker command +- volumes +- output (cif files and score files) + --> + ## Troubleshooting + +<!-- +- file permissions +- build with your user ID + --> + +<!-- LocalWords: ColabFold OpenStructure TOC + -->