changed get_most_common_isotope_mass to getMostCommonIsotopeMass whic…

…h avoids rewriting the function
rdkit-rs · Oct 10, 2024 · 07c2251 · 07c2251
1 parent 7680680
commit 07c2251
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Showing 3 changed files with 8 additions and 6 deletions.
diff --git a/rdkit-sys/src/bridge/periodic_table.rs b/rdkit-sys/src/bridge/periodic_table.rs
@@ -1,8 +1,9 @@
 #[cxx::bridge(namespace = "RDKit")]
 pub mod ffi {
     unsafe extern "C++" {
+        type PeriodicTable;
         include!("wrapper/include/periodic_table.h");
         pub fn get_valence_list(atomic_number: u32) -> &'static CxxVector<i32>;
-        pub fn get_most_common_isotope_mass(atom: &CxxString) -> f64;
+        pub fn getMostCommonIsotopeMass(self: &PeriodicTable, atom: &CxxString) -> f64;
     }
 }
diff --git a/rdkit-sys/wrapper/include/periodic_table.h b/rdkit-sys/wrapper/include/periodic_table.h
@@ -1,8 +1,9 @@
 #pragma once
 
 #include "rust/cxx.h"
+#include <GraphMol/PeriodicTable.h>
 
 namespace RDKit {
 const std::vector<int> &get_valence_list(unsigned int atomic_number);
-double get_most_common_isotope_mass(const std::string &symbol);
+// double get_most_common_isotope_mass(const std::string &symbol);
 } // namespace RDKit
diff --git a/rdkit-sys/wrapper/src/periodic_table.cc b/rdkit-sys/wrapper/src/periodic_table.cc
@@ -7,8 +7,8 @@ const std::vector<int> &get_valence_list(unsigned int atomic_number) {
 	return pt->getValenceList(atomic_number);
 }
 
-double get_most_common_isotope_mass(const std::string &symbol) {
-	PeriodicTable *pt = RDKit::PeriodicTable::getTable();
-	return pt->getMostCommonIsotopeMass(symbol);
-}
+// double get_most_common_isotope_mass(const std::string &symbol) {
+// PeriodicTable *pt = RDKit::PeriodicTable::getTable();
+// return pt->getMostCommonIsotopeMass(symbol);
+// }
 } // namespace RDKit