Lib.rs

Forked from rdkit-sys.

lib.rs:

rdkit-sys is a direct, one-to-one Rust binding against the RDKit C++ API

Rust cannot represent C++ concepts like classes, subclasses, and structs, nor can Rust perform moves or copies. Hence, all data from the RDKit C++ API must be moved behind a "smart pointer" which will take care of freeing memory after being dropped, you will see this is pervasive as a SharedPtr<T> on the Rust side or std::shared_ptr<T> on the C++ side.

It is highly recommend you read through the RDKit C++ API documentation to learn more about what exactly is possible with RDKit.

If you just want high level access to SMILE parsing and various clean up operations, please refer to the high level accompanying crate rdkit.