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- [ ] I believe this to be a bug with Open Babel
- [X] This is a feature request
## Environment Information
Open Babel version: OpenBabel 3.1.1 (3.1.1+dfsg-6)
Operating system and version: L…
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**Describe the bug**
When I run GETAWAY descriptors multiple times, I get different results.
**To Reproduce**
I use molecules from HIV dataset from MoleculeNet, but I suspect this behavior is…
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When converting from isomeric SMILES to SDF, stereochemistry information is lost even when using the `includeStereo` flag with `Chem.MolToMolBlock`.
Here's an example:
``` python
from rdkit import C…
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### Summary
Many users probably want to follow specific atoms/bonds through the fragmentation process. However, as a result of performing canonicalization of input molecules, there's no way to map…
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The main goal is to stabilize KerasCV's integration with Keras 3. The list of outstanding items listed below needs to be adresses to make KerasCV feature complete with Keras 3 is listed below. Please …
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#### API Porting Status
_We are slowly working towards exposing all the InCHI functions. PRs welcome._
A. Generation of InChI from structure
- [ ] GetINCHI | `int INCHI_DECL GetINCHI(inchi_In…
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Example: [G13157WZ](https://www.glygen.org/glycan/G13157WZ)
If you rotate the example 90' up you will see that the part with the yellow node connected to 3 red dots (SO3 aka sulfate) is disconnecte…
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- [ ] A tutorial on DeepChem dataloaders and how a DataLoader can be used to load in a new dataset
- [ ] A tutorial on deep microscopy, focusing on cell counting and cell segmentation
- [x] A tuto…
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It might be useful to switch between stochastic and deterministic simulation based on the time step and molecule counts of each reaction. For example, stochastic complexation is currently finding the …
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Take a look at example 7 here:
https://www.programcreek.com/python/example/110781/rdkit.Chem.AllChem.EmbedMolecule
Possibly an improvement to the SmilesWidget in aiidalab-widget-base.
But need a …