Published November 27, 2020
| Version 1.0.0
Software
Open
qcscine/molassembler: Release 1.0.0
Description
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
- Molecule instances integrate nicely with notebooks using
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
Files
qcscine/molassembler-1.0.0.zip
Files
(3.6 MB)
Name | Size | Download all |
---|---|---|
md5:4a117552971cbddb2aa3443ba8d8dda8
|
3.6 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/qcscine/molassembler/tree/1.0.0 (URL)