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Hi,
the Chem.Fragments.fr_phos_acid() function mistakenly identifies a phosphoric acid moiety where actually there are no protons to be released.
**To Reproduce**
from rdkit import Chem
sm…
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When using the Postgres rdkit cartridge, we are unable to create a `mol` type which preserves explicit hydrogen bonds. This is needed for our users to search correctly in some cases.
No matter how …
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Although we typically serialize `GufeTokenizable`s to `dict`, `keyed_dict`, or `KeyedChain` forms turned to JSON, it can also be convenient to pickle these objects in certain cases. When using `multip…
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The port of the python part is always more difficult ... we need to find a process for pure python code.
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In some specific cases, RDKit is unable to read an rxn file written from RDKit. This seems to happen in particular when a heteroaromatic ring with 2 nitrogens (one being N-H) is in the product. The er…
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**Describe the bug**
I'm trying to generate similarity maps with the new drawing code as described [here](https://greglandrum.github.io/rdkit-blog/posts/2020-01-03-similarity-maps-with-new-drawing-co…
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http://www.nature.com/nrd/journal/v2/n4/box/nrd1063_BX2.html
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**Describe the bug**
The drawing of the molecule doesn't allow to understand what is drawn. Please see an example below.
**To Reproduce**
```
from rdkit import Chem
Chem.MolFromSmiles("NC12CC(C…
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Hello!
I am trying to install coot on a fresh Ubuntu 22.04.4 LTS system.
I am running the `build-it-3-3` script from yesterdays main branch.
After resolving the os package dependencies, I fin…
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Hello, I like your project very much, but I encountered some problems when installing rdkit. How is "rdkit 2009.q1-1" installed? Can it be replaced by other versions?