Developer Notes

Contributions to PIDGINv4 are welcome.

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

Warnings and Errors

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

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


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
  • 3D E3FP fingerprints