-
Hi,
I am working on some organic molecules, and I am wondering when converting the ASE Atoms objects to the graphical representation LMDB, is there anything we need to change in the tags listed her…
-
Would be nice to be able to use webservice for SMI->MOL.
-
Our group has many custom force fields for individual molecules that have been developed over the years. We would like to use `gmso` to store and use these force fields in our simulations. This result…
-
[According to the documentation](https://www.bunshi.org/concepts/molecules/), a molecule that does not depend on any other molecule or scope should be created only once.
> - A molecule without any …
-
- [x] Verify for all packages - when changed get rebuilt but the ones not changed should not be rebuilt | Cache should work. Measure build times.
- [x] Validate tree shaking inside molecules
- [x] P…
-
Let's say I want to build some water dimers. In avogadro2, it is easy to put two water molecules and to move one of them while the other stays put. There is no way to rotate one water molecule leavi…
-
### 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…
-
**Describe the bug**
for the following anion: `[Co+2]([Br-])([Br-])([Br-])([Br-])`, I would have expected the valence for the Br- atoms to be one. However, I keep getting a AtomValenceException like:…
-
**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…
-
# Using single-molecule reactions | RDKit blog
A fast and easy way to apply simple reactions
[https://greglandrum.github.io/rdkit-blog/tutorial/reactions/2021/12/15/single-molecule-reactions.html](h…