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- RDKit Version: 2019.03.4
- Operating system: ubuntu18
- Python version (if relevant): 3.7
- Are you using conda? yes
- If you are using conda, which channel did you install the rdkit from? conda…
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We need to figure out how to get the smiles into RDKit to build the graph for the gnn.
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I'm a senior scientist at Merck, which is part of the MLPDS Consortium. We would like a new feature to optionally ignore chirality.
**Is your feature request related to a problem? Please describe.*…
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Hello, I would like to know if it is possible to use GraphMVP to encode molecule starting from their SMILES. I have read this [issue](https://github.com/chao1224/GraphMVP/issues/17), but that does not…
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**Configuration:**
- RDKit Version: 2019.09.1
- Operating system: Mac
- Python version (if relevant): 3.7.4
- Are you using conda? yes
- If you are using conda, which channel did you install the …
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hi Partridge,
How do I load a smiles string? I followed this git hub issue: [link](https://github.com/partridgejiang/Kekule.js/issues/250)
```javascript
Kekule.OpenBabel.enable(() => {
…
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Hello, thanks for your great work.
I have a question: In both the paper and the tutorial, the number of smiles of the docking.csv is recorded as 152296. However, the number of smiles in docking.csv…
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Given a model trained using chemprop 1.7.1 which uses two SMILES columns. When I switched to chemprop 2.0.5 I converted model files and surprisingly got roughly half of the initial memory required (2.…
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Input is one protein + `N` copies of the same ligand.
Depending on the value of `N` (40, 50, 60, 80, 100, ..., 200), I get between 1 and 6 rdkit warning during "constructing SMILES reference struct…
smg3d updated
8 hours ago
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**Description**
Not so much a bug report as an FYI for discussion -- there are still differences between Packmol behaviour between Evaluator and Interchange, and I believe one of them is down to th…