From 13dc313b40753aa267c878b86a33ba76944a5228 Mon Sep 17 00:00:00 2001
From: Anthony Onwuli <anthony.onwuli16@imperial.ac.uk>
Date: Mon, 7 Aug 2023 12:10:56 +0100
Subject: [PATCH 1/2] Add arg for formula in featuriser function

---
 src/elementembeddings/composition.py | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/elementembeddings/composition.py b/src/elementembeddings/composition.py
index f786d59..b727e63 100644
--- a/src/elementembeddings/composition.py
+++ b/src/elementembeddings/composition.py
@@ -354,6 +354,7 @@ def _composition_distance(
 
 def composition_featuriser(
     data: Union[pd.DataFrame, pd.Series, CompositionalEmbedding, list],
+    formula_column: str = "formula",
     embedding: Union[Embedding, str] = "magpie",
     stats: Union[str, list] = "mean",
     inplace: bool = False,
@@ -385,13 +386,14 @@ def composition_featuriser(
     if isinstance(data, pd.DataFrame):
         if not inplace:
             data = data.copy()
-        if "formula" not in data.columns:
+        if formula_column not in data.columns:
             raise ValueError(
-                "The data must contain a column named 'formula' to featurise."
+                f"The data must contain a column named {formula_column}  to featurise."
             )
         print("Featurising compositions...")
         comps = [
-            CompositionalEmbedding(x, embedding) for x in tqdm(data["formula"].tolist())
+            CompositionalEmbedding(x, embedding)
+            for x in tqdm(data[formula_column].tolist())
         ]
         print("Computing feature vectors...")
         fvs = [x.feature_vector(stats) for x in tqdm(comps)]

From 48ae3d30c16a8ea2aad8b06de63f1b1c3a1721f9 Mon Sep 17 00:00:00 2001
From: Anthony Onwuli <anthony.onwuli16@imperial.ac.uk>
Date: Mon, 7 Aug 2023 12:11:18 +0100
Subject: [PATCH 2/2] Update changelog

---
 CHANGELOG.md | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/CHANGELOG.md b/CHANGELOG.md
index 8672a2f..b1e912c 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -10,6 +10,10 @@ and this project adheres to [Semantic Versioning](http://semver.org/spec/v2.0.0.
 
 <small>[Compare with latest](https://github.com/WMD-group/ElementEmbeddings/compare/v0.3.0...HEAD)</small>
 
+### Added
+
+- Add arg for formula in featuriser function ([13dc313](https://github.com/WMD-group/ElementEmbeddings/commit/13dc313b40753aa267c878b86a33ba76944a5228) by Anthony Onwuli).
+
 ### Removed
 
 - Removed warning ([271f61e](https://github.com/WMD-group/ElementEmbeddings/commit/271f61e8653b706a6dd716bf6c0ced9396965750) by Anthony Onwuli).