处理分子几何数据的工具。
molgemtools的Python项目详细描述
它提供：
- Opening molecular .xyz files.
- Helps generating nicely formatted Molpro or Gaussian input files for quantum chemical calculations.
- Conversion between Cartesian and internal coordinate representations.
- Molecular shape matching based on the Kabsch-Umeyama algorithm.
- Calculating atomic distances, bond angles and dihedral angles.
- Calculating the principal moments of inertia.
- Generating permuted geometries.
- Calculating the Euler angles from 3-dimensional rotation matrices.
- Calculating the molecular adjacency list based on atomic distances.
- Some chemical graph-theoretical tools derived from the adjacency list.
限制：
- Only supporting dummy atoms for converting internal coordinate representations (Z-matrices) to Cartesian.
- A Cartesian representation can be converted to Z-matrix if all atoms (with the exception of the first) are connected to at least one atom with an index lower than its own.
- 项目
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