cheminfo / cheminfo/poreprober
Implement PSD
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good first issue
- Dominant language
- JavaScript
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Description
Using Monte Carlo insertions, need to adjust step size as in https://chemrxiv.org/articles/Systematic_Analysis_of_Porosities_in_Metal-Organic_Frameworks/10060331
Contributor guide
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Research direction
Start by locating the existing Monte Carlo insertion implementation and read the linked ChemRxiv article's discussion of adjusting step size. The work is complete when PSD is implemented and the step-size adjustment follows the article's intended method.
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Assessment
- Tech stack
- javascript
- Domain
- data
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100