Molecule: new method from_json for deserialize from to_json

use to_json_renderable for template rendering

Author: ybyygu

Cargo.toml

@@ -1,7 +1,7 @@
 # [[file:spdkit-python.note::e345323a][e345323a]]
 [package]
 name = "spdkit-python"
-version = "0.1.16"
+version = "0.2.0"
 edition = "2021"
 authors = ["Wenping Guo <[email protected]>"]
 description = "structure prediction kit for python"

src/lib.rs

@@ -443,12 +443,25 @@ impl PyMolecule {
         Self { inner }
     }
 
+    /// Return its json representation of molecule object for template rendering.
+    pub fn to_json_renderable(&self) -> PyResult<String> {
+        let json = gchemol::io::to_json(&self.inner)?;
+        Ok(json)
+    }
+
     /// Return its json representation of molecule object.
     pub fn to_json(&self) -> PyResult<String> {
-        let json = gchemol::io::to_json(&self.inner)?;
+        let json = self.inner.to_json()?;
         Ok(json)
     }
 
+    /// Return its json representation of molecule object.
+    #[staticmethod]
+    pub fn from_json(json: &str) -> PyResult<Self> {
+        let inner = Molecule::from_json(json)?;
+        Ok(Self { inner })
+    }
+
     /// Replace atom `i` with new `atom`.
     pub fn set_atom(&mut self, i: usize, atom: PyAtom) -> PyResult<()> {
         let a = self.inner.get_atom_mut(i).ok_or(format_err!("no atom {i}"))?;