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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