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Public Python API client for the ATB API.
Python 1 1
Combinatorial, graph-based fragment capping algorithm.
Python 2 1
Wrapper around graph_tool for interacting with molecular graphs.
Python 1
Various chemistry related helpers.
Generalised description of torsion (dihedral) fragments in a molecule.
Python 2
Python module for fitting periodic, scalar, 1-D functions with a sum of trigonometric functions (Fourier series)
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