1.0.4
Bugfix release
- Tweaks repulsion parameters in minimisation to build fused rings
- Enables SMILES parsing with "X(...)1" branching
- Fixes spin multiplicity for odd numbers of hydrogens
- Improves ring closure 3D build
- Fixes incorrect implicit valency for aromatic heteroatoms
- Improves metal finding in SMILES strings with regex
- Corrects atom type for sp2 group 16 elements
- Fixes dihedral rotation with atoms not close to any other