ACCeL: Automated Conformer Calculations and Exploration Library
ACCeL is a Python package designed to streamline the processing of conformational ensembles in computational chemistry.
It provides a simple and flexible framework for managing large sets of molecular structures, especially conformers and their variants. ACCeL supports automated workflows such as:
Reading and organizing output files from quantum chemistry calculations
Extracting atomic coordinates, energies, and thermodynamic corrections
Filtering structures based on energy thresholds or RMSD values
Generating input files using user-defined templates
Labeling and organizing conformers for downstream processing
Exporting data to CSV or coordinate formats
The core object, Box, enables method-chained operations to efficiently process molecular datasets. ACCeL is particularly useful for researchers working with large conformer sets and quantum chemical outputs.
Features
Automated file handling and structure filtering
Energy-based and structural deduplication
Labeling and grouping by file name
Boltzmann population and free energy calculations
Input/output support for XYZ and MOL formats
Extensible plugin system
Project Information
Repository: https://github.com/kfchem/accel
License: MIT
Python version: 3.9+
1 maintainer
Metadata
1 maintainer
Release files for accel 0.3.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| accel-0.3.0-py3-none-any.whl | Python 3 | none | any | Details |
Release files / accel-0.3.0-py3-none-any.whl
| Download URL | accel-0.3.0-py3-none-any.whl |
|---|---|
| Size | 72.0 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
44c0b9ff3985fbd5959ab6e9b44656e079a04aaf3f24a6d78252c3ded7032aba
|
|
BLAKE2b-256 checksum How to use checksums |
c1de4515fb581cfeb13ad56c1dd9b4ccfe20b24116999d0d4fbb9825aeb1af4d
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.0 CPython/3.9.12
|
Security for accel 0.3.0
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.
No provenance found
None of the files in this release were uploaded with provenance metadata.
A note on package security
PyPI is a repository for distributing packages, not a service for auditing them. While third-party security researchers and our staff do their best to detect and remove malicious packages, PyPI cannot guarantee the quality, security or suitability of any given package.
