Initialize Protein-->Tensor Functions

Cargo.toml

@@ -5,6 +5,7 @@ members = [
     "ferritin-pymol",
     "ferritin-bevy",
     "ferritin-molviewspec",
+    "ferritin-featurizers",
 ]
 resolver = "2"
 

ferritin-core/src/core/mod.rs

@@ -1,12 +1,12 @@
 mod atomcollection;
 mod bonds;
 mod conversions;
-mod featureizer;
 mod info;
 mod residue;
 mod selection;
 mod test_utilities;
 
 pub use atomcollection::AtomCollection;
 pub use bonds::{Bond, BondOrder};
+pub use info::is_amino_acid;
 pub use selection::Selection;

ferritin-core/src/lib.rs

@@ -1,3 +1,3 @@
 pub mod core;
-pub use core::{AtomCollection, Bond, BondOrder};
+pub use core::{is_amino_acid, AtomCollection, Bond, BondOrder};
 pub use pdbtbx::Element;

ferritin-featurizers/Cargo.toml

@@ -0,0 +1,15 @@
+[package]
+name = "ferritin-featurizers"
+version.workspace = true
+edition.workspace = true
+authors.workspace = true
+license.workspace = true
+description.workspace = true
+
+[dependencies]
+ferritin-core = { path = "../ferritin-core" }
+serde = { workspace = true }
+pdbtbx.workspace = true
+itertools.workspace = true
+candle-core = "0.7.2"
+strum = { version = "0.26", features = ["derive"] }