read_structure_step
Project description
Read Structure Step
Description
A SEAMM plugin to read common formats found in computational chemistry. The current version uses OpenBabel as an engine to parse various formats such as PDB, Mol2 or XYZ and transform them into the SEAMM structure format for further use in SEAMM flowcharts.
Features
Emphasis in ease-of-use and simplicity. The public interface consists of a single function.
Automatic file type recognition.
OpenBabel as an engine to parse formats, but other engines can be easily implemented.
Easily extensible to new formats.
Current support for PDB, Mol2 and XYZ files.
Free software: BSD-3-Clause
Documentation: https://read-structure-step.readthedocs.io.
Example
import read_structure_step
seamm_structure = read_structure_step.read("spc.xyz")
Credits
This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.
History
0.7.1 (2019-11-23)
First release on PyPI.
Project details
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Source Distribution
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