SiRMS v1.2.2

The program is reorganized as a Python module and minor fixes were made in README.

v1.1.0

Changed the canonical enumeration algorithm that affected the descriptor names which became incompatible with the previous release 1.0.1.

SiRMS: advanced

Descriptors for single compounds, quasi-mixtures, mixtures and reactions. Variable size of considered fragments. Human readable SMILES-like descriptor notation.

SiRMS - the first beta release

Calculation of simplex and property-labelled simplex descriptors for single compounds and mixtures of arbitrary composition.