cheminfo / cheminfo/hoses-search-sqlite3

Create function predict

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Dominant language
JavaScript
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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

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