-
### What would you like to be added?
Is it possible to render a structure inside a dataview query?
Instead of showing the smiles string for each result returned, display the structure instead.
I do…
-
Thank you for this nice library!
I'm have a question re fixing 'broken' Mols by inferring the correct valences and charges that I was hoping `datamol` could fix for me.
If I load NAP structures …
-
**Is your feature request related to a problem? Please describe.**
At the moment, all output are either directory based or file based. An optional molecular level output is needed, especially after P…
-
**Configuration:**
- RDKit Version: 2020.03.1
- Operating system: Ubuntu 18
- Python version (if relevant): Python 3.7
- Are you using conda?
- If you are using conda, which channel d…
-
This seems (~4 years?) out of date
> Do you have plans to broaden your effort to include protein and biopolymer force fields?
> As mentioned above, we have successfully [applied for federal fund…
-
Hello, if I want to calculate only the amount of radiation after the transport of a single molecule through the atmosphere. For example, consider only the N2O molecule,The TAPE5 file of LNFL should …
-
**Describe the bug**
When performing a Maximum Common Substructure (MCS) calculation using RDKit's `rdFMCS.FindMCS` on two specific molecules, I observed excessive memory consumption that seems unrea…
-
> Eq. 7 and 8 are written as indefinite integrals, but they not useful in this form. Eq. 8 is used to construct Eq. 10, where it becomes a definite integral. It would be simpler to write them as defin…
-
**Steps to Reproduce**
1. Add to Canvas some shapes (or text) and corrupted elements
![image](https://github.com/user-attachments/assets/d4cb7e69-cea6-4f9b-8357-f143dbccc772)
2. Click on layout act…
-
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…