Rdkit JS (MinimalLib)

[mgedgaudas]

Is it possible to get molecules molecular formula (benzene => C6H6) using the javascript/wasm implementation of rdkit?
if yes, how?

[ptosco]

@mgedgaudas Not at the moment. However, it is simple to wrap functionality which already exists in the C++ layer.
For example, I have attached a patch file that adds a JSMol::get_formula function to do that.
If you git clone the current RDKit master branch, apply the patch

gunzip -c get_formula.diff.gz | patch -p1

and rebuild the RDKitJS library using the Dockerfile in Code/MinimalLib/docker, you may then
use the additional functionality that you need.

Here's the patch: get_formula.diff.gz