Expose a method to generate a scaffold from SMILES #539
Description
Is your feature request related to a problem? Please describe.
I am currently working with the RDKit.js library and would like to perform the following operation in JavaScript:
scaffold = MolToSmiles(MakeScaffoldGeneric(GetScaffoldForMol(MolFromSmiles(smiles))))
However, I’m unable to find an easy way to achieve this using the current RDKit.js API.
Describe the solution you'd like
I would like to have access to a method or a series of functions in RDKit.js that allow me to convert a SMILES into a scaffold and then manipulate it further. I noticed that the C++ code for this functionality already exists in the RDKit source code (see ChemTransforms.cpp). It would be great to expose this functionality to the JavaScript API, so it can be included in the WASM build, making it available for use in the RDKit.js library.
Describe alternatives you've considered
Without this functionality being available in JavaScript, my only option would be to create a Python server that performs the calculation and then call it from JavaScript. While this would work, it would significantly complicate the execution process and degrade performance due to the added network overhead and complexity in the architecture.
Additional context
No