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Mateusz Bieniek edited this page Jul 1, 2024
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Welcome to the FEgrow wiki!
Consider:
- using directly openbabel API in python
- adding OpenChemistry searchable functional groups
- template.set_attach_atom() ; template.join(rgroups)
- fetch a molecule dynamically from a search engine and add R atom on the fly
- ^ but add R atom interactively (with a click)
- add R group atom
Windows:
- A number of Smiles-based named R-Groups in the library are colliding, therefore around 30 R-Groups are missing and a warning is issued
HPC:
- Automatic initialisation of the library grid mols2grid is experiencing issues on a cluster. This might require a future change in the API to make this part manual on demand.
Updates:
- now that serialisation also carries properties, they can be used to avoid returning extra data from Dask functions
Small features:
- quick building of datasets cs.add_rgroups with it.products (example in #71)