Esben Jannik Bjerrum
Esben Jannik Bjerrum
Long time since I worked with the editor, so not sure about that, I think it saves mol-files. But would be fairly easy to extend if that's a use-case. There's...
solved by [https://github.com/EBjerrum/rdeditor/commit/74e5eb34fffebefb2884e597f52cdd1c33623adf](url)
Can you run ipython or python directly and import rdkit? This has more likely something to do with your installation than the Smiles-Enumeration package. I can see that you are...
This repository is kind of deprecated,. I would recommend that you either look at megamolbart from nvidia (https://github.com/NVIDIA/MegaMolBART which this project was a stepstone for), or take a look at...
I'm sorry to hear you had issues with the current installer. It is tested on my and my collaborators setups and work fine there, even though pyside2 is a burning...
Fixed with merge #21
I see. Is there another way to get some info from the sanitation process about what changes was introduced along the way? i.e. that a penta-valent nitro group was changed?
There are some examples I can think of, where extra information is provided in another way than the usual API (output something or change something in place) One is the...
I wouldn't like that hack either. The goal is to stay as true to the molecular graph as possible, so having a round-trip around SMILES with the potential information loss...
There used to be different pretrained weights for the different finetuned tasks.