MolOP (Molecule OPerator)

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MolOP is a Python 3.10+ library and command-line tool for computational chemistry files. It selects a registered reader from file content and maps different quantum-chemistry programs and structure formats into common batch, file, frame, and scientific-result containers. Downstream processing does not need a separate extraction path for every program.

Installation

pip install molop

Verify the installation:

python -c "import molop; print(molop.__version__)"
molop --help

molop --help should list the parse command.

<version>
Usage: molop [OPTIONS] COMMAND [ARGS]...
...
  parse       Parse files into a FileBatchModelDisk state, then run...

Read different quantum-chemistry files through one model

This workflow uses the Gaussian 16 example and ORCA 6 example as two representative inputs. Save both files in the current directory, then run:

from molop import AutoParser

batch = AutoParser(["mn_complex_sp.log", "water_mp2.out"], n_jobs=1)
print(type(batch).__name__, len(batch))

for parsed_file in batch:
    frame = parsed_file[-1]
    energy = frame.energies.total_energy.m_as("hartree")
    print(parsed_file.detected_format_id, frame.qm_software, frame.method, energy)

FileBatchModelDisk 2
g16log Gaussian DFT -2182.472195
orcaout ORCA MP2 -74.999374598107

Both samples enter one FileBatchModelDisk and expose results through the same public fields. New readers follow the same container contract. Missing fields remain None; MolOP does not synthesize scientific results that the source did not provide.

Common tasks

Export a batch CSV

from molop import AutoParser

batch = AutoParser("water_mp2.out", n_jobs=1)
summary = batch.to_summary_df(
    frame=-1,
    brief=False,
    flatten_columns=True,
)
summary.to_csv("summary.csv", index=False)
print(summary.shape)

For the bundled water_mp2.out example, the complete table has one row and 23 columns. Replace the input with a path or glob for a batch:

(1, 23)

The result is summary.csv with one row per successfully parsed file and unit-bearing columns such as Energy.total_energy.hartree. Notebook 02 renders the complete DataFrame from this call without selecting a temporary subset of columns.

Filter and export structures

molop -q parse "water_mp2.out" --n-jobs 1 \
  filter-state --state normal \
  format-transform --format xyz --output-dir structures

The command creates:

structures/water_mp2.xyz

Replace water_mp2.out with a path or glob for your own batch.

Supported scope

• QM outputs: Gaussian log/fchk, ORCA output, and xTB output.
• QM inputs: Gaussian and ORCA input reading and canonical writing.
• Structure formats: XYZ, SDF/MOL, SMILES, and a CML writer.
• Common results: structures, energies, thermochemistry, vibrations, orbitals, atomic populations, dipole/polarizability, NMR, and calculation status, depending on the format and printed source content.

See the format overview for exact reader/writer status and field boundaries.

MolOP does not run quantum chemistry calculations and is not a dedicated molecular viewer or molecular dynamics engine.

Documentation

• 5-minute start
• Read calculation results
• Batch summaries
• Filter and select
• Convert and export
• Optional structure recovery and graph visualization
• Contributing

Development

git clone https://github.com/gentle1999/MolOP.git
cd MolOP
uv sync
make check

See the documentation site's Developer section for implementation contracts and quality gates.

Citation and license

If MolOP helps your research, please cite:

MolOP (Molecule OPerator), https://github.com/gentle1999/MolOP

This project is licensed under the MIT License.