-
Adding a comment to be able to open an issue
_Originally posted by @gmuloc in https://github.com/aristanetworks/ansible-avd/pull/2757#discussion_r1176936405_
-
In Fingerprint.run_from_iterable(), it expects that the iterable yields a molecule. Sometimes we would like to iterate over different conformers of the same molecule, such that the pharmacophores can…
-
Hi,
I encountered an error when running your code:
Traceback (most recent call last):
File "/data/zhangjunyi/DeeplyTough/deeplytough/scripts/toughm1_benchmark.py", line 6, in
…
-
**Describe the bug**
Maximal common substructures are smaller than expected when taking stereochemistry into account.
**To Reproduce**
```
from rdkit.Chem.rdmolfiles import MolFromSmiles, MolFro…
-
- Calculate inertia tensor (3x3 matrix) from atomic coordinates & masses
- Visualise principal axes (eigenvectors of inertia tensor), e.g. as dotted lines through the center of mass?
-
Since we have changed the representation of transport to now use the relation 'has_primary_input', we should be more explicit about the input molecule. Here is an example of a transport reaction from …
-
Great work!
However, I’m a bit confused about the negative samples in your work,
even with the negative preparation codes provided.
Is the ratio of positive to negative samples set at 1:1000 for …
-
The following input results in no placed molecules, which is unexpected behaviour. However, if I reduce the "number" of molecules I ask bentopy to place by a factor of `10`, then all the `10000 ALA` a…
-
MVP2, [what drugs may increase expression of human DHODH](https://ui.test.transltr.io/main/results?l=DHODH%20(Human)&i=NCBIGene:1723&t=1&r=0&q=f21ff5a7-8fd6-4d6d-b463-b88ba6596487):
The top answer …
-
This issue covers effort/tasks required to update (replace) the existing Fragment Graph network used by neo4j for Fragalysis, and may consist of work relating to: -
- [ ] Resurrecting the fragmentati…