Support Molar Refractivity #6

New Issue

2026-04-12T16:31:32-04:00

aalexmmaldonado commented

2026-04-12 16:31:32 -04:00

(Migrated from github.com)

Molar refractivity measures molecular polarizability and volume. It shows up in QSAR modeling and Lipinski-style profiling. PubChem stores it under "Molar Refractivity" and the values are typically bare floats with a unit of cm³/mol, about as simple as annotations get.

Scope

Add MOLAR_REFRACTIVITY = "Molar Refractivity" to Annotation. Create pcdigitizer/data/molar_refractivity.py with a MolarRefractivityData processor. Output schema: cid, sid, pclid, molar_refractivity (Float64), unit (String, nullable), comment (String, nullable). Register, export, and test.

Definition of done

Same criteria as the other new-annotation issues.

Molar refractivity measures molecular polarizability and volume. It shows up in QSAR modeling and Lipinski-style profiling. PubChem stores it under `"Molar Refractivity"` and the values are typically bare floats with a unit of cm³/mol, about as simple as annotations get. ### Scope Add `MOLAR_REFRACTIVITY = "Molar Refractivity"` to `Annotation`. Create `pcdigitizer/data/molar_refractivity.py` with a `MolarRefractivityData` processor. Output schema: `cid`, `sid`, `pclid`, `molar_refractivity` (Float64), `unit` (String, nullable), `comment` (String, nullable). Register, export, and test. ### Definition of done Same criteria as the other new-annotation issues.

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Reference: data/pcdigitizer#6