cheminfo / cheminfo/hoses-search-sqlite3
Create function predict
- Dominant language
- JavaScript
- Stars
- 0
- Forks
- 0
- PR merge metrics
- No merged PRs in 30d
Description
## predict(molecule, options)
- molecule -> topicMolecule -> hose codes
- search for each hoses codes in the DB starting from the larger to the smallest
- calculate boxPlot with the result using https://mljs.github.io/spectra-processing/functions/xBoxPlotWithOutliers-1.html
- calculate the mean using https://mljs.github.io/spectra-processing/functions/xMean.html
```js
return {
molfile,
molfileWithH,
predictions: [{
mean,
boxPlot,
sphere,
hose,
}]}
```
## testcase
```js
const molecule = Molecule.fromSmiles('CCO');
const result = predict(molecule, {algorithmID});
// check result
```
Contributor guide
No contributing guide indexed for this repository
Research direction
Start by locating the predict(molecule, options) entry point and the database search path used for Hose codes. Use Molecule.fromSmiles('CCO') with algorithmID as the starting test, then verify that each result includes molfile, molfileWithH, mean, boxPlot, sphere, and hose as specified.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- javascript, sqlite
- Domain
- backend, database
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100