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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)