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Hello, there seems to be some additional properties in the Transitions1x given in this repo (train_addprop.pkl) compared to the origin, e.g. SMILES of the reactant/product. Could you tell me how to ge…
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## ❓ Questions & Help
Hi all,
I was wondering about the utilisation of DMPNN featurizer. When I first load a dataset, and use DMPNN featurizer and choose a features generator such as `morgan…
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# RDKit blog - Rethinking the RDKit versioning model
Do we need to be so conservative about rolling out new features?
[https://greglandrum.github.io/rdkit-blog/posts/2023-08-25-about-rdkit-versionin…
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All of the containers that run RDKit are quite dated, some back to 2017. These should be updated to 2020_03 based releases.
The problem here is that for the dockerised environment the main PostgreS…
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I get a dictionary KeyError when calling espaloma_charge -i "GPC_1RDS.mol2":
```
"espaloma_charge/utils.py", line 55, in fp_rdkit
HYBRIDIZATION_RDKIT[atom.GetHybridization()]
KeyError: rdkit.Che…
nezix updated
9 months ago
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Hi Thanks for your project.
I'm currently using Jetson TX2.
It seems that without anaconda (supposedly anaconda doesn't support arm64 arch), rdkit cannot be installed.
Is rdkit necessary?
Can pa…
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See https://www.rdkit.org/docs/GettingStartedInPython.html for a starting point.
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Check testing of Atom, Molecule and Cluster class.
Add the tests necessaries for those classes.
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RDkit.js is a JavaScript library for rendering molecule structures in the browser:
https://github.com/rdkit/rdkit-js
Graph analysts in the healthcare domain can benefit signifcantly from rendered …
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Let's do an RDKIT based example that shows the process of using SageWorks for rapid prototyping.
References:
- https://www.kaggle.com/code/vladislavkisin/tutorial-ml-in-chemistry-research-rdkit-mo…