Developer Notes

Contributions to PIDGINv3 are welcome.

The following documentation is designed to aid developers contribute code and new functionaility.

Warnings and Errors

MolFromSmilesError
is raised due to “None” from Chem.MolFromSmiles when importing user mols
PreprocessViolation
is raised due to preprocess violation when applied to input molecules
SdfNoneMolError

raised due to “None” mol during enumeration through Chem.SDMolSupplier

Note

Rdkit does not generate warning when enumerating through MolSupplier so this check is performed. Future work aims to enable parallel mol generation from SDFiles (see to do)

Contributing Code

Please submit any issues to the issue tracker to enable other developers to contribute to the project and reduce work load.

Documentation Usage

Coming soon…

  • Parallel SDF import
  • Enrichment anaylsis for two files
  • Detailed similarity to training set analysis
  • 3D E3FP fingerprints