Added Add Conan support Explicit definition of which headers make up the public API in the tutorial-like documentation Molecule canonicalization: After canonicalization, isomorphism checks reduce to an identity comparison. GraphAlgorithms.h for public graph algorithms. Currently contains only a graph distance BFS algorithm A doc target that builds the Doxygen documentation, which is now more extensive and contains the beginnings of a tutorial Many parameters of Distance Geometry can now be altered by passing a non-defaulted Configuration object. Isomer predicate and generator header Isomers.h Higher-level editing functionality in Editing.h More shapes up to icosahedron and cuboctahedron (size 12) Continuous symmetry, shape measures Experimental SMILES Parser Python bindings Molecule instances integrate nicely with notebooks using _repr_svg_ Doctested examples Changed The PRNG Engine is seeded directly instead of a wrapper object that helps with generating random numbers. The PRNG engine is part of molassembler's public interface instead of the sublibrary temple. The engine is constructed on first use. Molassembler's validation and analysis binaries are no longer built by default (see CMake options) Add BSD-3 license marker to all files and a checker script Adopt Scine code conventions regarding namespace formatting Enclose temple, shapes, and stereopermutation sub-libraries in molassembler namespace