Add InChI Support

AUTHORS

@@ -1,3 +1,4 @@
 Xavier Lange (xrlange@gmail.com)
 chrissly31415
-Axel Pahl (apahl)
+Axel Pahl (apahl)
+Benjamin Smith

Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "rdkit-sys"
-authors = ["Xavier Lange (xrlange@gmail.com)", "chrissly31415"]
+authors = ["Xavier Lange (xrlange@gmail.com)", "chrissly31415", "Benjamin Smith"]
 version = "0.3.0"
 edition = "2021"
 license = "MIT"
@@ -21,3 +21,4 @@ which = "4.2.5"
 [features]
 default = []
 dynamic-linking-from-conda = []
+inchi = []

build.rs

@@ -138,5 +138,9 @@ fn main() {
         println!("cargo:rustc-link-lib=dylib=RDKit{}", lib);
     }
 
+    if cfg!(feature = "inchi") {
+        println!("cargo:rustc-link-lib=dylib=RDKitRDInchiLib");
+    }
+
     println!("cargo:rustc-link-lib=dylib=boost_serialization");
 }

src/bridge/inchi.rs

@@ -0,0 +1,14 @@
+#[cxx::bridge(namespace = "RDKit")]
+pub mod ffi {
+    unsafe extern "C++" {
+        include!("wrapper/include/ro_mol.h");
+        include!("wrapper/include/inchi.h");
+
+        pub type ROMol = crate::ro_mol_ffi::ROMol;
+
+        pub fn mol_to_inchi(mol: SharedPtr<ROMol>) -> String;
+        pub fn inchi_to_mol(inchi: &CxxString) -> Result<SharedPtr<ROMol>>;
+
+        pub fn inchi_to_inchi_key(inchi: &CxxString) -> Result<String>;
+    }
+}

src/bridge/mod.rs

@@ -4,6 +4,11 @@ pub use descriptors::ffi as descriptors_ffi;
 mod fingerprint;
 pub use fingerprint::ffi as fingerprint_ffi;
 
+#[cfg(feature = "inchi")]
+mod inchi;
+#[cfg(feature = "inchi")]
+pub use inchi::ffi as inchi_ffi;
+
 mod mol_standardize;
 pub use mol_standardize::ffi as mol_standardize_ffi;
 

tests/test_inchi.rs

@@ -0,0 +1,44 @@
+#[test]
+#[cfg(feature = "inchi")]
+fn test_mol_to_inchi() {
+    cxx::let_cxx_string!(smile = "C");
+    let romol = rdkit_sys::ro_mol_ffi::smiles_to_mol(&smile).unwrap();
+    let inchi = rdkit_sys::inchi_ffi::mol_to_inchi(romol);
+    assert_eq!(inchi, "InChI=1S/CH4/h1H4");
+}
+
+#[test]
+#[cfg(feature = "inchi")]
+fn test_good_inchi_to_mol() {
+    cxx::let_cxx_string!(inchi = "InChI=1S/C2H6/c1-2/h1-2H3");
+    let romol = rdkit_sys::inchi_ffi::inchi_to_mol(&inchi).unwrap();
+    assert!(!romol.is_null());
+    assert_eq!(rdkit_sys::inchi_ffi::mol_to_inchi(romol.clone()), "InChI=1S/C2H6/c1-2/h1-2H3");
+    assert_eq!(rdkit_sys::ro_mol_ffi::mol_to_smiles(romol), "CC");
+}
+
+#[test]
+#[cfg(feature = "inchi")]
+fn test_bad_inchi_to_mol() {
+    cxx::let_cxx_string!(bad_inchi = "asd");
+    let romol = rdkit_sys::inchi_ffi::inchi_to_mol(&bad_inchi);
+    assert!(romol.is_ok());
+    assert!(romol.unwrap().is_null());
+}
+
+#[test]
+#[cfg(feature = "inchi")]
+fn test_good_inchi_to_inchi_key() {
+    cxx::let_cxx_string!(inchi = "InChI=1S/CH4/h1H4");
+    let inchi_key = rdkit_sys::inchi_ffi::inchi_to_inchi_key(&inchi).unwrap();
+    assert_eq!(inchi_key, "VNWKTOKETHGBQD-UHFFFAOYSA-N");
+}
+
+#[test]
+#[cfg(feature = "inchi")]
+fn test_bad_inchi_to_inchi_key() {
+    cxx::let_cxx_string!(bad_inchi = "asd");
+    let inchi_key = rdkit_sys::inchi_ffi::inchi_to_inchi_key(&bad_inchi);
+    assert!(inchi_key.is_ok());
+    assert!(inchi_key.unwrap().is_empty());
+}

wrapper/include/inchi.h

@@ -0,0 +1,10 @@
+#pragma once
+
+#include "rust/cxx.h"
+
+namespace RDKit {
+    rust::String mol_to_inchi(std::shared_ptr<ROMol> mol);
+    std::shared_ptr<ROMol> inchi_to_mol(const std::string &inchi);
+
+    rust::String inchi_to_inchi_key(const std::string &inchi);
+}

wrapper/src/inchi.cc

@@ -0,0 +1,19 @@
+#include "rust/cxx.h"
+#include <GraphMol/inchi.h>
+
+namespace RDKit {
+    rust::String mol_to_inchi(std::shared_ptr<ROMol> mol) {
+        ExtraInchiReturnValues rv;
+        return MolToInchi(*mol, rv, "");
+    }
+
+    std::shared_ptr<ROMol> inchi_to_mol(const std::string &inchi) {
+        ExtraInchiReturnValues rv;
+        ROMol *mol = InchiToMol(inchi, rv);
+        return std::shared_ptr<ROMol>(mol);
+    }
+
+    rust::String inchi_to_inchi_key(const std::string &inchi) {
+        return InchiToInchiKey(inchi);
+    }
+}