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Some tests from `test_smiles_builder.py` will fail randomly in CI tests. For an example: https://github.com/duartegroup/autodE/actions/runs/4419257013/jobs/7747458155. It happens with both windows and…
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so, this could go both ways, people might not like the change if we replace them, but we can go back to this later and see if we add more, replace old ones, or what
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Do we want to allow the use of smiles string in the field chemical_formula_descriptive ?
The SMILES notation for molecular formulas uses '#' and '$' to indicate triple and quadruple bonds,
the chara…
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> **Description:**
[Substance_000000001_000025000.sdf.zip](https://github.com/rdkit/rdkit/files/2705737/Substance_000000001_000025000.sdf.zip)
I downloaded a sdf file from PubChem and I want to conv…
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Dear webchem developers,
I am aware that converting CAS to SMILES is usually not that complicated. However, under the current circumstances I've spended quite some time on this problem without succes…
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Hi
it looks for us that this SMILES is not rendered properly in SMILES drawer (at https://doc.gdb.tools/smilesDrawer/sd/example/index_light.html)
CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)\[C@H](O)C(…
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CC1(C)C2CCC(C)C=C21
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* PIGT version:
* Python version: 3.9
* Operating System: centos
### Description
Ran:
```
neuralplexer-inference --task=batched_structure_sampling \
--input-receptor …
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**Describe the bug**
The SMILES generated from the molblock for CHEMBL4080644 cannot be sanitized:
```
In [2]: chembl4080644 = """
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000…
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Hi,
I'm trying to use a sdf file with possible conformers as an input file, but I tried all of the initial conformers were optimized separately (even though all of them share SMILES pattern). Is th…