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Hello, Could you provide the sampled molecules? Thank you!
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### Before submitting a new icon contribution, please confirm the following:
- [X] I have [searched all issues](https://github.com/Templarian/MaterialDesign/issues?q=is%3Aissue) to make sure there …
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**Describe the bug**
When rendering a MDL Molfile with an explicitly drawn hydrogen, if you set the `mergeQueryHs` flag to true when creating the molecule, rdkit outputs a `?` in the resulting svg im…
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### Add ChEBI-based Search Functionality:
- On the search page, implement the ability to search for models by a specific ChEBI ID.
- I dont know if this is relate to the search page, maybe another…
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It feels quite confusing to use the library because my chemist brain keeps shouting "thats not a molecule" lol. Perhaps "fragment" is a suitable alternative?
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python sample_for_pocket.py ${PDB_PATH} ${SDF_PATH}
The input file（SDF file） can contain two or more small molecules？
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In step 1, we always show the cell parameters: a, b, c, etc, even for molecular systems, this is not consistent.
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Hi,
When we are managing the molecules in the Trace processing portion, there will be times when we will attempt to look at a molecule (ex: molecule 88) and we recieve an an error like this:
![image…
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LigandNetwork should enforce that each ligand is unique in the network to avoid issues with transformations between the same ligands which are wasted effort and might cause issues downstream if we hav…