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URL: https://gsrs.ncats.nih.gov
It provides a downloadable `.gsrs` file. And this file is essentially a compressed 7-zip file with a list of JSON objects.
NOTE: GSRS resource is likely a success…
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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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XCA output includes smiles files for observations, but the corresponding sections in `meta_aligner.yaml` are currently missing reference to them (there's smiles itself under the `ligand_smiles` key bu…
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A colleague encountered that KNIME crashes based on an RDKit crash that is caused by very long SMILES values when passed into the RDKit Canonicalize SMILES node. The SMILES in which this occurred link…
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**Steps to Reproduce**
1. Go to 'https://lifescience.opensource.epam.com/KetcherDemoSA/index.html'
2. Click on 'Open->Paste from clipboard'
3. Paste 'ClC1N=C(C2C=C(C3C=CC=CC=3)C=C3C([AlH2])C4C=C(C5…
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I cannot encode the protein and smiles. Is it possible to provide the Drug-Target Pairs please? Or is it possible to provide a sharing link which contains encoded files?
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## Environment Information
Open Babel version: 3.1.0
## Expected Behavior
I expected and assumed that by generating partial charges using the Gasteiger method for a specific conformation …
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1) Read Research Articles
2) Create Chemical Lists(Industry, Uses chemical structure)
3) Create SMILES and SMART notations
4) Categorize and store data
5) Release a software package
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`calculate_outcomes` is being run on the output of `collect_tabulated_molecules`, which means % novel/% valid are constant and 1.
We should either (1) provide separately as input a single sample of …
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Currently It is not possible to serialize molecules loaded from SMARTS. It would be good if the feature was present, since serialization works for SMILES as well.
This peace of code here, SMARTS ex…