From 40ee0fd39ecb2245b5ba35096d526ad6956d0355 Mon Sep 17 00:00:00 2001 From: Emma Rand Date: Sun, 26 Nov 2023 13:00:48 +0000 Subject: [PATCH 1/2] and structures pages to menus --- _quarto.yml | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/_quarto.yml b/_quarto.yml index f0f3365..f011f6c 100644 --- a/_quarto.yml +++ b/_quarto.yml @@ -40,6 +40,8 @@ website: file: omics/omics.qmd - text: "Image Analysis" file: images/images.qmd + - text: "Structure Analysis" + file: structures/structures.qmd tools: - icon: twitter href: https://twitter.com/er_13 @@ -141,6 +143,11 @@ website: contents: - href: images/images.qmd - text: Extra help + - title: "Structures" + style: "floating" + contents: + - href: structures/structures.qmd + - text: Extra help execute: echo: true From e28e71a01b0119ba8fe2cd81eadc03ca3ae911b0 Mon Sep 17 00:00:00 2001 From: Emma Rand Date: Sun, 26 Nov 2023 13:59:42 +0000 Subject: [PATCH 2/2] set up instructions to use Antibody Mimetics in quarto doc --- images/images.qmd | 5 +- omics/all_cell_types_orig.txt | 1921 ++++++++++++++++++ structures/images/ms-build-tools-options.png | Bin 0 -> 59630 bytes structures/structures.qmd | 77 + 4 files changed, 2002 insertions(+), 1 deletion(-) create mode 100644 omics/all_cell_types_orig.txt create mode 100644 structures/images/ms-build-tools-options.png create mode 100644 structures/structures.qmd diff --git a/images/images.qmd b/images/images.qmd index e4e13c6..7e570db 100644 --- a/images/images.qmd +++ b/images/images.qmd @@ -121,9 +121,12 @@ tracking <- tracking |> You now have a dataframe with all the tracking data which is relatively easy to summarise and plot using tools you know. -There is an example RStudio project containing this code here: [tips](https://github.com/3mmaRand/tips). You can download and open directly in RStudio using the following code. Since this is an RStudio Project, do not run the code from inside a project: +There is an example RStudio project containing this code here: [tips](https://github.com/3mmaRand/tips). You can also download the project as a zip file from there but there is some code that will do that automatically for you. Since this is an RStudio Project, do not run the code from inside a project: ```{r} #| eval: false usethis::use_course(url = "3mmaRand/tips") ``` + +You can agree to deleting the zip. You should find RStudio restarts and you have a new project called tips-xxxxxx. The xxxxxx is a commit reference - you do not need to worry about that, it is just a way to tell you which version of the repro you downloaded. +You can now run the code in the project. \ No newline at end of file diff --git a/omics/all_cell_types_orig.txt b/omics/all_cell_types_orig.txt new file mode 100644 index 0000000..dbeee01 --- /dev/null +++ b/omics/all_cell_types_orig.txt @@ -0,0 +1,1921 @@ +LTHSC_broad LMPP_broad MPP_broad CMP_broad MEP_broad GMP_broad MPP1_broad MPP2_broad MPP3_broad STHSC_broad LTHSC LMPP MPP CMP MEP GMP MPP1 MPP2 MPP3 STHSC ESLAM HSC1 Projected +HSPC_001 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 +HSPC_002 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 +HSPC_003 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +HSPC_004 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 +HSPC_005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +HSPC_006 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 +HSPC_007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +HSPC_008 0 1 0 0 0 0 0 0 0 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b/structures/structures.qmd new file mode 100644 index 0000000..d6fe447 --- /dev/null +++ b/structures/structures.qmd @@ -0,0 +1,77 @@ +--- +title: "Structure Data Analysis for Group Project" +toc: true +toc-location: right +--- + +# Extra help to make links with Python, R and Quarto + +## Programmatic protein structure analysis + +There is an [RStudio project](https://github.com/3mmaRand/structure-analysis) containing a [Quarto](https://quarto.org/) version of the the [Antibody Mimetics Workshop](https://colab.research.google.com/drive/1BOmOi9e_yHeFXucBnYwUCJmFfZLBRFKf) by Michael Plevin & Jon Agirre. Instructions to obtain the RStudio project are at the bottom of this document after the set up instructions. + +You might find RStudio useful for Python because you are already familiar with it. It is also a good way to create [Quarto documents](https://quarto.org/) with code chunks in more than one language. Quarto documents can be used in RStudio, VS Code or Jupyter notebooks + +Some set up is required before you will be able to execute code in `antibody_mimetics_workshop_3.qmd`. This in contrast to the Colab notebook which is a cloud-based Jupyter notebook and does not require any set up (except installing packages). + +### Set up + +🎬 If using your own machine, install Python from https://www.python.org/downloads/. This should not be necessary if you are using a university machine where Python is already installed. + +🎬 If using your own machine and you did not install Quarto in the [Core 1 workshop](../core/week-1/workshop.html), install it now from https://quarto.org/docs/get-started/. This should not be necessary if you are using a university machine where quarto is already installed. + +🎬 Open RStudio and check you are using a "Git bash" Terminal: Tools \| Global Options\| Terminal \| New Terminal opens with... . If the option to choose Git bash, you will need to install Git from https://git-scm.com/downloads. Quit RStudio first. This should not be necessary if you are using a university machine where Git bash is already installed. + +🎬 If on your own machine: In RStudio, install the `quarto` and the `recticulate` packages. This should not be necessary if you are using a university machine where these packages are already installed. + +🎬 Whether you are using your own machine or a university machine, you need to install some python packages. In RStudio and go to the **Terminal** window (behind the Console window). Run the following commands in the Terminal window: + +``` bash +python -m pip install --upgrade pip setuptools wheel +``` + +You may get these warnings about scripts not being on the path. You can ignore these. + +``` + WARNING: The script wheel.exe is installed in 'C:\Users\er13\AppData\Roaming\Python\Python39\Scripts' which is not on PATH. + Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location. + WARNING: The scripts pip.exe, pip3.11.exe, pip3.9.exe and pip3.exe are installed in 'C:\Users\er13\AppData\Roaming\Python\Python39\Scripts' which is not on PATH. + Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location. +ERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts. +spyder 5.1.5 requires pyqt5<5.13, which is not installed. +spyder 5.1.5 requires pyqtwebengine<5.13, which is not installed. +conda-repo-cli 1.0.4 requires pathlib, which is not installed. +anaconda-project 0.10.2 requires ruamel-yaml, which is not installed. +Successfully installed pip-23.3.1 setuptools-69.0.2 wheel-0.41.3 +``` + +``` bash +python -m pip install session_info +``` + +``` bash +python -m pip install wget +``` + +``` bash +python -m pip install gemmi +``` + +Note: On my windows laptop at home, I also had to install C++ Build Tools to be able to install the `gemmi` python package. If this is true for you, you will get a fail message telling you to install C++ build tools if you need them. These are from https://visualstudio.microsoft.com/visual-cpp-build-tools/ You need to check the Workloads tab and select C++ build tools. + +![](images/ms-build-tools-options.png){fig-alt="Workloads tab showing the C++ build tools selected"} + +You can then install the gemmi package again. + +I think that's it! You can now download the RStudio project and run each chunk in the quarto document. + +There is an example RStudio project here: [structure-analysis](https://github.com/3mmaRand/structure-analysis). You can also download the project as a zip file from there but there is some code that will do that automatically for you. Since this is an RStudio Project, do not run the code from inside a project: + +```{r} +#| eval: false +usethis::use_course(url = "3mmaRand/structure-analysis") +``` + +You can agree to deleting the zip. You should find RStudio restarts and you have a new project called structure-analysis-xxxxxx. The xxxxxx is a commit reference - you do not need to worry about that, it is just a way to tell you which version of the repo you downloaded. + +You should be able to open the `antibody_mimetics_workshop_3.qmd` file and run each chunk. You can also knit the document to html.