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Partial Charge assignment for Molecular Dynamics
Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to allow for counting of states.
The NonadditivityAnalysis tool offers an extensive statistical examination of nonadditivity (NA) within Structure-Activity Relationship (SAR) datasets pertaining to small molecules.
lwreg is a lightweight registration system for chemical registration and data storage.