BuildAMol - v.1.1.67

The first release of the new BuildAMol successor library of Biobuild. BuildAMol comes with a great number of new features and performance enhancements. No further releases are planned for Biobuild, users are asked to switch to BuildAMol. Biobuild code should be compatible with BuildAMol in most cases, so a change of imports should suffice.

New Features

• New Extensions package with pre-implemented workflows for molecules such as peptides, metal complexes, or nanotubes
• New support for functional groups and pseudo-chemical reactions
• Extended optimization suite with new environments for more versatile optimization problems
• Optional performance enhancements with Numba and parallel computations
• Extended visualization suite with flexible backend and a new focus on Py3DMol.
• New methods for absolute molecule placement such as alignment to axes or superimposing to reference coordinates
• New interface with the Stk library
• New file format support for XML (to eventually replace JSON encoding as generic export format)
• Ability to access atoms and other objects from multiple Molecule instances to allow more complex systems

Of course, BuildAMol also contains many bug fixes and general improvements with regard to code versatility and speed.