Bina
Bina
SMILES to CGenFF workflow is not clear/detailed enough, I would say. This should get a bit more emphasis. Also what means "failed workflow" or "CGenFF Error".
Yes, I agree with you. But usually I think the canonical SMILES read best. Especially as you point out with the lower case letters!! Here in this list, I didn't...
Hey @Sulstice I was aware, that it can not stay like this. I just wanted to note it for now, that we can think how we want to include them...
@Sulstice if I would have written it in the ionic form ``` 'pinner_reaction': 'CC#N.CC(OC)=[NH2+]', ``` instead of ``` 'pinner_reaction': 'CC#N.CC(OC)=N', ``` it should be correct as it is a medium...
Yeah, that's a great idea! October would be best for me.
@Platotel3s I somehow missed your PR and I'm sorry for the huge delay. I closed the PR as it works for me as intended, hope it works for you too....
I would say it is. But I'm not sure how long it will take me to figure out how to do this... As you are not the first one asking...
In the meanwhile I have written a manual installation guide in the [wiki](https://github.com/LierB/dotfiles/wiki/Installation). I hope that I didn't forget anything, that I made no mistakes and that it's clear. I...
@m3tozz you are good at writing scripts, maybe you wanna help with writing an installation script one day?