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MolSym
A python package for handling molecular symmetry.
Capabilities
- Point group detection
- Molecule symmetrization
- Symmetry element generation
- Character table generation
- SALC generation for atomic basis functions, internal coordinates, and cartesian coordinates
Installing
We recommend installing MolSym into its own environment. For example, with conda:
conda create -n "NameYourEnvironment" python=3.X
conda activate "NameYourEnvironment"
MolSym is available on PyPI and can be installed with pip:
pip install molsym
MolSym is also available on conda-forge and can be installed with conda:
conda install -c conda-forge molsym
MolSym is tested with Python 3.10–3.14. Some features rely on the optional QCElemental dependency, which can be pulled in with:
pip install "molsym[qcel]"
Development installation
To work on MolSym itself, clone the repository and install it in editable mode:
git clone https://github.com/NASymmetry/MolSym.git # or git@github.com:NASymmetry/MolSym.git
cd MolSym
pip install -e .
Include the optional QCElemental-backed features with:
pip install -e ".[qcel]"
1 maintainer
Metadata
1 maintainer
Release files for MolSym 1.3.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| molsym-1.3.0.tar.gz | 1.5 MB | With provenance | Details for molsym-1.3.0.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| molsym-1.3.0-py3-none-any.whl | Python 3 | none | any | Details for molsym-1.3.0-py3-none-any.whl |
Total release size: 1.6 MB
Release files / molsym-1.3.0.tar.gz
| Download URL | molsym-1.3.0.tar.gz |
|---|---|
| Size | 1.5 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.16
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Provenance
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Signed by GitHub Actions, verified by PyPI on Oct 23, 2026.
Transparency logRelease files / molsym-1.3.0-py3-none-any.whl
| Download URL | molsym-1.3.0-py3-none-any.whl |
|---|---|
| Size | 93.9 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
68907320e6137651033a6ad15d42856ee7cd73faa5c2d899e37b12e00d734567
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BLAKE2b-256 checksum How to use checksums |
bb59a84b5682d7e0f440e42c999bc3d7a82955ec49bda6d8aae042c83a87d786
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.16
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 23, 2026.
Transparency logSecurity for MolSym 1.3.0
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
Full provenance
All 2 files in this release have been uploaded with provenance metadata.
Attestation for molsym-1.3.0.tar.gz
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 23, 2026.
Transparency logA note on package security
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To learn more about protecting yourself from malicious actors, visit our package security documentation.
