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.

KNIME nodes for working with lwreg

The NonadditivityAnalysis tool offers an extensive statistical examination of nonadditivity (NA) within Structure-Activity Relationship (SAR) datasets pertaining to small molecules.

The official sources for the RDKit library

The official sources for the RDKit library

lwreg is a lightweight registration system for chemical registration and data storage.

The official sources for the RDKit library