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Most recently reported by Thilo Bauer here: https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg06780.html
Here's the example:
```
In [16]: ms2 = [Chem.MolFromSmiles(x) for x in (…
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This is actually wrapped in java, but we should make it part of the C++ code to produce a Reaction "ready to go" so to speak. Is there a downside for doing this?
```
ReactionFromSmarts(...)
Reaction…
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Hello!
I am trying to perform some substructure searches on molecules using openbabel 3.1.1 and I am having trouble with a particular SMARTS string:
CH-acidic_strong:
```
[CX4;!$([H0]);!$([!#…
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This would make numerous tasks easier.
Could also think about adding it for SMARTS cells
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From the tech-review
> - Have you tried artificially taking out US-EAST in production?
> - I haven't but I know that it'd fail. We'd continue serving up the static content just fine, until it got e…
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A easy to approach demo to do with ML
- [ ] Shows how to train a good model
- [ ] Link to the benchmark paper
- [ ] Multi-agent since that is the point of SMARTS
- [ ] Take current PR https://gi…
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We need to reconfigure PVs for new Aerotech drivers and 20IDB PSS system. There is little to bet from obsolete EPS system. Lots of smarts need to be disabled.
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**Description:**
Here's a little demo:
```
In [5]: p = Chem.MolFromSmarts('[#6]-[#6,#7@](-[#17])(-[#35])-[#9]')
In [6]: print(p.GetAtomWithIdx(1).DescribeQuery())
AtomOr
AtomAtomicNum 6 = …
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**Configuration:**
- RDKit Version: 2019.09.1
- Operating system: Mac
- Are you using conda? yes
- If you are using conda, which channel did you install the rdkit from? condaforge
**Descripti…
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While implementing certain filter from certain commercial molecular modeling toolkit in RDKit, I noticed that the member limit for SMARTS-pattern [r] is a bit low.
To invoke error,
from rdkit imp…