Use rdkit from Rust to fragment SMILES

Cargo.toml

@@ -40,6 +40,7 @@ indexmap = "1.8"
 rayon = { version = "1.5", optional = true }
 itertools = "0.10"
 typenum = "1.16"
+once_cell = "1.13"
 
 [dependencies.pyo3]
 version = "0.18"

feos-core/src/parameter/mod.rs

@@ -209,7 +209,7 @@ where
     /// and the ideal gas record.
     fn from_segments<C: SegmentCount>(
         chemical_records: Vec<C>,
-        segment_records: Vec<SegmentRecord<Self::Pure>>,
+        segment_records: &[SegmentRecord<Self::Pure>],
         binary_segment_records: Option<Vec<BinaryRecord<String, Self::Binary>>>,
     ) -> Result<Self, ParameterError>
     where
@@ -221,7 +221,7 @@ where
         let pure_records = chemical_records
             .iter()
             .map(|cr| {
-                cr.segment_map(&segment_records).and_then(|segments| {
+                cr.segment_map(segment_records).and_then(|segments| {
                     PureRecord::from_segments(cr.identifier().into_owned(), segments)
                 })
             })
@@ -335,7 +335,7 @@ where
             })
             .transpose()?;
 
-        Self::from_segments(chemical_records, segment_records, binary_records)
+        Self::from_segments(chemical_records, &segment_records, binary_records)
     }
 
     /// Return a parameter set containing the subset of components specified in `component_list`.

feos-core/src/python/parameter.rs

@@ -754,7 +754,7 @@ macro_rules! impl_parameter_from_segments {
             ) -> Result<Self, ParameterError> {
                 Ok(Self(Arc::new(<$parameter>::from_segments(
                     chemical_records.into_iter().map(|cr| cr.0).collect(),
-                    segment_records.into_iter().map(|sr| sr.0).collect(),
+                    &segment_records.into_iter().map(|sr| sr.0).collect::<Vec<_>>(),
                     binary_segment_records.map(|r| r.into_iter().map(|r| BinaryRecord{id1:r.0.id1,id2:r.0.id2,model_record:r.0.model_record.into()}).collect()),
                 )?)))
             }