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No records found for the following queries:
1. CC coupling `[C:1].[C:2]>>[C:1][C:2]`
2. A reactant in [this reaction](https://open-reaction-database.org/id/ord-003ab9f4047746d79aa35d2d0236f0f7): `…
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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…
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| --- | --- |
| Bugzilla Link | [274369](https://bugs.eclipse.org/bugs/show_bug.cgi?id=274369) |
| Status | ASSIGNED |
| Importance | P3 enhancement |
| Reported | Apr 29, 2009 14:35 EDT |
| Modi…
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I am still new to Rust as well as to rdkit, but I am having some problems with the conversion of SMARTS to RWMol. I hope you can help me with this.
I work on Mac and use a normal cargo binary crate…
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Indigo sometimes fails to find a substructure match, when using recursive SMARTS
**Steps to Reproduce**
1. I was able to reproduce the error using python indigo wrapper on Win 10 x64 and Ubuntu 22…
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Hi, I want to do covalent docking using autodock gpu with ligand prepared by `mk_prepare_ligand.py`.
However, I need help.
1) I followed the instruction below.
https://github.com/ccsb-scripps/A…
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The problem being addressed is that RdKit was found on our samples to be more capable of processing cxsmarts (a MolBlock with a smarts mixin, non-standard format which is though supported by popular s…
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I have large database 500K compounds and I am interested in finding only few transforms.
Ideally I would like to give transform in the form of smirks.
I understand that it might be easier to ask f…
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We have lots of errors generated by our smarts search production.
We have to fix them.
af787073898c902da6b853e68d5a841b49a896bf
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When running to the sdftinkerxyzpy.py script, a SMARTS parsing error occurs.
```
SMARTS Parse Error: syntax error while parsing: HN#[C,N]
SMARTS Parse Error: Failed parsing SMARTS 'HN#[C,N]' for i…