It provides:
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.
Limitations:
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.
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Metadata
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Release files for molgemtools 0.0.10
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| File | Size | Uploaded | Provenance | Actions |
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| File | Interpreter | ABI | Platform | Actions Reset |
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| molgemtools-0.0.10-py3-none-any.whl | Python 3 | none | any | Details for molgemtools-0.0.10-py3-none-any.whl |
Total release size: 63.7 kB
Release files / molgemtools-0.0.10.tar.gz
| Download URL | molgemtools-0.0.10.tar.gz |
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| Size | 30.4 kB |
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Release files / molgemtools-0.0.10-py3-none-any.whl
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| Tags | Python 3 |
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