Scientific References and Attribution

The following public upstream projects describe the scientific methods and their citation guidance. Select the references for the actual engine/model version used; this list does not establish redistribution rights for models or datasets.

Workflow family	Public upstream reference
Molecular representations and clustering	RDKit documentation
Shape alignment and iDockYa	OpenChemLib source and documentation, PyOCL Python distribution
ANI models	TorchANI documentation
Uni-Dock	Uni-Dock source and citation guidance
CNN docking and rescoring	GNINA source and citation guidance
Simulation and minimization	OpenMM documentation
Water sampling	grand source and references
Free-energy calculations	OpenFE documentation
Electronic structure	PySCF documentation
ML models and validation	scikit-learn documentation

CADDForge has no project DOI recorded in these docs. Until one exists, identify the public repository, release tag or commit, component versions, and access date in your software citation. Do not invent a DOI or publication.