Increasing the usability of ChemSpaX, a Python tool for chemical space exploration

[akalikadien]

Project Lead: @akalikadien

Mentor: @EstherPlomp, @mwakok

Welcome to OLS-5! This issue will be used to track your project and progress during the program. Please use this checklist over the next few weeks as you start Open Life Science program :tada:.

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Week 1 (week starting 28 February 2022): Meet your mentor!

• [x] Meet mentor for 30 minutes
• [x] Create an account on GitHub
• [x] Check if you have access to the HackMD notes set up for your meetings with your mentor
• [x] Prepare to meet your mentor(s) by completing a short homework provided in your shared notes
• [x] Complete your own copy of the open leadership self-assessment and share it to your mentor If you're a group, each teammate should complete this assessment individually. This is here to help you set your own personal goals during the program. No need to share your results, but be ready to share your thoughts with your mentor.
• [x] Make sure you know when and how you'll be meeting with your mentor.

Before Week 2 (week starting 7 March 2022): Cohort Call (Welcome to Open Life Science!)

• [x] Attend call or catch up via YouTube

• [x] Create an issue on the OLS-5 GitHub repository for your OLS work and share the link to your mentor.

• [x] Draft a brief vision statement using your goals

  This lesson from the Open Leadership Training Series (OLTS) might be helpful

• [x] Leave a comment on this issue with your draft vision statement & be ready to share this on the call

• [x] Check the Syllabus for notes and connection info for all the cohort calls.

Before Week 3 (week starting 14 March 2022): Meet your mentor!

• [x] Meet mentor
• [ ] Look up two other projects and comment on their issues with feedback on their vision statement
• [x] Complete this compare and contrast assignment about current and desired community interactions and value exchanges
• [x] Complete your Open Canvas (instructions, canvas)
• [x] Share a link to your Open Canvas in your GitHub issue
• [x] Start your Roadmap
• [x] Comment on your issue with your draft Roadmap
• [x] Suggest a cohort name at the bottom of the shared notes and vote on your favorite with a +1

Before Week 4: Cohort Call (Tooling and roadmapping for Open projects)

• [x] Attend call or catch up via YouTube
• [ ] Look up two other projects and comment on their issues with feedback on their open canvas.

Week 5 and later

• [x] Meet mentor
• [x] Create a GitHub repository for your project
• [x] Add the link to your repository in your issue
• [x] Use your canvas to start writing a README.md file, or landing page, for your project
• [x] Link to your README in a comment on this issue
• [x] Add an open license to your repository as a file called LICENSE.md
• [x] Add a Code of Conduct to your repository as a file called CODE_OF_CONDUCT.md
• [x] Invite new contributors to into your work!

This issue is here to help you keep track of work as you start Open Life Science program. Please refer to the OLS-5 Syllabus for more detailed weekly notes and assignments past week 4.

Week 6

• [x] Attend call or catch up via YouTube

Week 7

• [ ] Meet mentor

Week 8

• [ ] Attend call or catch up via YouTube

Week 9

• [ ] Meet mentor

Week 10

• [ ] Attend call or catch up via YouTube

Week 11

• [ ] Meet mentor

Week 12

• [ ] Attend call or catch up via YouTube

Week 13

• [ ] Meet mentor

Week 14

• [ ] Attend call or catch up via YouTube

Week 15

• [ ] Meet mentor

[GemmaTuron]

Hi @akalikadien ! I am very eager to learn more about your project, we work in very similar domains and perhaps we can support each other. We are building a Hub to support dissemination of AI models (all python-based) so researchers who do not know how to code can leverage these tools! We are for the moment heavily oriented towards drug discovery. This is the issue were I will be posting updates; would welcome any feedback from your own experience!

[akalikadien]

Link to the repo: https://github.com/EPiCs-group/chemspax

Vision statement: I am working with students and other scientists to create open-source tools and generate data that will improve the way data-driven catalysis is done. We hope to make these tools usable by people with basic Python knowledge. ChemSpaX is the first tool we published. I hope to increase its usability by improving the readme, making it more Pythonic and easily installable via Pypi or Conda. This process can teach me a standard for tools we create in the future.

The project board/roadmap: https://github.com/EPiCs-group/chemspax/projects/1

Our open canvas: https://docs.google.com/presentation/d/12BScxDUAKPmXw60-eTvnXAS6VUAGJLQJ6HyD15r8E0o/edit?usp=sharing

[akalikadien]

Hi @akalikadien ! I am very eager to learn more about your project, we work in very similar domains and perhaps we can support each other. We are building a Hub to support dissemination of AI models (all python-based) so researchers who do not know how to code can leverage these tools! We are for the moment heavily oriented towards drug discovery. This is the issue were I will be posting updates; would welcome any feedback from your own experience!

Hi Gemma, After reading your issue and checking the Ersilia repository, I agree that our domains are very similar. I see potential for collaboration and will be following your project!