First analysis- 30mer pLDDT

.gitignore

@@ -119,6 +119,9 @@ poetry.lock
 
 # notebooks
 **/*.ipynb
-
+#parquet
+data/hv/peptide/staged/01_hv.features.parquet
+# env yaml
+envs/env.yaml
 # scratch
 tmp

envs/env.yaml

@@ -22,6 +22,8 @@ dependencies:
 
   # fasta parsing
   - biopython
+  # scikit-learn
+  - scikit-learn
 
   # for pulling large datasets
   - dvc
@@ -30,3 +32,4 @@ dependencies:
     # swap me for git URL
     - -e /tgen_labs/altin/alphafold3/runs/linear_peptide
     - git+https://github.com/ljwoods2/mdaf3.git@main
+    - git+https://github.com/pegerto/mdakit_sasa@main