rdkit-js

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Achieve 3D coordinate generation using RDKit.js?

2

**Is your feature request related to a problem? Please describe.** I want to display a molecule in 3D via [ThreeJS](https://threejs.org/examples/webgl_loader_pdb.html) and the [PDBLoader](https://threejs.org/docs/#examples/en/loaders/PDBLoader). **Describe the solution you'd like** Be able...

ben-ikt

It is not possible to obtain an InChI Key from a molecule with the same options as in Python

1

**Is your feature request related to a problem? Please describe.** It seems that it is not possible to obtain an InChI Key from a molecule with the same options as...

BenClaveau

**Is your feature request related to a problem? Please describe.** A clear and concise description of what the problem is. Ex. I'm always frustrated when [...] The group I am...

cfarm6

remove_hs function removes deuterium/tritium atoms

8

Using the remove_hs function to remove unnecessary explicit H atoms, I found that while it does not remove H atoms that are required to define stereochemistry, it does remove H...

markarchibald

How to render smile as a Lewis structure

3

How can I render my smile string like this:  And not like this:  I know that might be unusual, but I really need that, I would like...

rafalou38

How to use get_mol() on pdb proteins?

4

I noticed you can't use the get_mol() function on pdb files, I was trying to use morgan fingerprint encoding on protein and ligand for an ML application. Wondering if that...

dschlesinger

I'm using RDKit.js to generate semi-randomized structures for my organic chemistry students, to generate practice problems for filling in lone pairs and/or formal charges to structures (assuming filled octets). Currently,...

horgerj

More examples on how to load rdkit-js in various javascript and typescript context

6

See context of this issue here https://github.com/rdkit/rdkit-js/discussions/150#discussioncomment-3338647 @heberleh more thoughts welcome here :+1:

MichelML

**Is your feature request related to a problem? Please describe.** Given the size of the RDKit WASM file, I was wondering if it's possible to serve a compressed version, either...

coleshaw

Attach click event handler to hidden carbones

3

**Is your feature request related to a problem? Please describe.** Hello, I want select atoms by clicking on them. I listen to the click events on atoms. With the css...

ben-ikt