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@luchini18 luchini18 released this 01 Apr 21:23
· 89 commits to master since this release

This release adds 2-Dimensional graph-based steric parameters. To measure these, an input file containing SMILES strings is needed, along with a SMILES pattern of a common moiety in all provided structures, to be used as a reference point for measurement. A connectivity matrix will be computed to determine how many bonds away from the reference atom(s) each atom is. For each layer or number of bonds away an atom is from the reference point, atomic contributions to sterics are computed and summed for that layer.