Move files to new locations and update descriptions so they're easier…#94
Move files to new locations and update descriptions so they're easier…#94CRingroseCCDC wants to merge 3 commits into
Conversation
![github-actions[bot]](https://avatars.githubusercontent.com/in/15368?s=60&v=4){kind=small}
| This is a short script to generate conformers with some rudimentary analysis for a single molecule. | ||
| There are also options to overlay the results to view in Hermes. | ||
|
|
||
| ### Example output showing what the user can expect to see: |
There was a problem hiding this comment.
[markdownlint] reported by reviewdog 🐶
MD001/heading-increment Heading levels should only increment by one level at a time [Expected: h2; Actual: h3]
| This is a short script to generate conformers with some rudimentary analysis for a single molecule. | ||
| There are also options to overlay the results to view in Hermes. | ||
|
|
||
| ### Example output showing what the user can expect to see: |
There was a problem hiding this comment.
[markdownlint] reported by reviewdog 🐶
MD026/no-trailing-punctuation Trailing punctuation in heading [Punctuation: ':']
|
|
||
| ### Example output showing what the user can expect to see: | ||
|
|
||
| ``` |
There was a problem hiding this comment.
[markdownlint] reported by reviewdog 🐶
MD040/fenced-code-language Fenced code blocks should have a language specified [Context: "```"]
|
|
||
| Author: Chris Ringrose - 22/11/24 | ||
|
|
||
| For feedback or to report any issues please contact support@ccdc.cam.ac.uk |
There was a problem hiding this comment.
[markdownlint] reported by reviewdog 🐶
MD046/code-block-style Code block style [Expected: fenced; Actual: indented]
| @@ -18,7 +18,7 @@ The output are subdirectories for each PDB entry with the conformers generated | |||
| - CSD-Core | |||
There was a problem hiding this comment.
[markdownlint] reported by reviewdog 🐶
MD032/blanks-around-lists Lists should be surrounded by blank lines [Context: "- CSD-Core"]
| @@ -18,7 +18,7 @@ The output are subdirectories for each PDB entry with the conformers generated | |||
| - CSD-Core | |||
|
|
|||
| ## Instructions on Running | |||
There was a problem hiding this comment.
[markdownlint] reported by reviewdog 🐶
MD022/blanks-around-headings Headings should be surrounded by blank lines [Expected: 1; Actual: 0; Below] [Context: "## Instructions on Running"]
| | Create CASTEP Input | Creates input files (`.cell` and `.param`) files for a given compound through Mercury. | | ||
| | Create GAUSSIAN Input | Create GAUSSIAN input file (`.gjf`) for a given CSD refcode or `.mol2` file. | | ||
| | Filter poses | A script to filter docking poses based on torsion statistics | | ||
| | MOF subset 2017 Chem Mater publication | Two scripts that were supplementary information in the publication "Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future" DOI: <https://doi.org/10.1021/acs.chemmater.7b00441> | |
There was a problem hiding this comment.
[markdownlint] reported by reviewdog 🐶
MD013/line-length Line length [Expected: 200; Actual: 292]
| This is a short script to generate conformers with some rudimentary analysis for a single molecule. | ||
| There are also options to overlay the results to view in Hermes. | ||
|
|
||
| ### Example output showing what the user can expect to see: |
There was a problem hiding this comment.
[markdownlint-fix] reported by reviewdog 🐶
| ### Example output showing what the user can expect to see: | |
| ### Example output showing what the user can expect to see |
|
|
||
| ## Instructions on Running | ||
| Using the [activated CSD Python API environment](../../README.md#running-scripts-through-the-csd-python-api-miniconda-installed) | ||
| Using the [activated CSD Python API environment](../../../README.md#running-scripts-through-the-csd-python-api-miniconda-installed) |
There was a problem hiding this comment.
[markdownlint-fix] reported by reviewdog 🐶
| Using the [activated CSD Python API environment](../../../README.md#running-scripts-through-the-csd-python-api-miniconda-installed) | |
| Using the [activated CSD Python API environment](../../../README.md#running-scripts-through-the-csd-python-api-miniconda-installed) |
…cence when is present on most scripts. All links have been confirmed valid.
|
1 participant
… to read.
No code/comments have been touched. Files have exclusively been moved. The README should now be a little easier to parse and scripts easier to find. This is a setup for later additions/changes.