Request for SMARTS object in Open Babel bindings

[baoilleach]

Hi @partridgejiang, thanks to your help I've developed an application that uses Indigo for SMARTS searching. It's available at https://baoilleach.github.io/smartersmarts-js/. I plan to write a blog post explaining about this and give you credit there (and on the app).

However, before that, I was thinking it would be cool to be able to choose different toolkits, and yet have the same application. This would be a good example of use for people, and also illustrate that several different toolkits are now available as JS libraries (also OpenChemLib for example if I can figure it out). Because I use a web worker for the cheminformatics, it allows simple separation of application logic and cheminformatics logic.

Which brings me to Open Babel, a toolkit close to my heart. The only thing I'm missing is OBSmartsPattern, where I need to match a pattern (single-match) and identify the matching atoms. Do you think you could add this? If not, let me know, and I can see if I can figure it out.

[partridgejiang]

Hi @baoilleach, please check the new commit to OpenBabel3/OpenBabel-js/bin/ of this repo. Now the OBSmartsPattern class with most of its public methods are now exported in wasm. I am not quite familiar with OBSmartsPattern but I guess the following code should work for now:

let smartsPattern = new OBModule.OBSmartsPattern();  // suppose OBModule is the module object of OpenBabel
smartsPattern.Init('c1ccccc1');
let matched = smartsPattern.Match(obMolecule, true);
if (matched)
{
  let mapList = smartsPattern.GetMapList();
  console.log(mapList.size());
  console.log(mapList.get(0).get(0));
}

[baoilleach]

Wow, again. That's fantastic. It looks exactly what I was looking for. I'll get on it, and keep you updated.