Python utilities for building, inspecting, and modifying small molecules as NumPy-based graphs. The toolkit connects RDKit molecules and SMILES with an editable MolGraph representation, allows for ...
Python 3.11+, NumPy and SciPy; no GPU or deep-learning framework is required. The current implementation is a research release. The scalar/group/column Gaussian routes use exact spectral calculations.
Some results have been hidden because they may be inaccessible to you
Show inaccessible results