Skip to main content

read_structure_step

Project description

Read Structure Step

https://img.shields.io/travis/molssi-seamm/read_structure_step.svg https://pyup.io/repos/github/molssi-seamm/read_structure_step/shield.svg https://codecov.io/gh/molssi-seamm/read_structure_step/branch/master/graph/badge.svg https://readthedocs.org/projects/read-structure-step/badge/?version=latest https://img.shields.io/pypi/v/read_structure_step.svg

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


Release history Release notifications

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for read-structure-step, version 0.7.1
Filename, size File type Python version Upload date Hashes
Filename, size read_structure_step-0.7.1-py2.py3-none-any.whl (27.8 kB) File type Wheel Python version py2.py3 Upload date Hashes View hashes
Filename, size read_structure_step-0.7.1-py3.7.egg (54.7 kB) File type Egg Python version 3.7 Upload date Hashes View hashes
Filename, size read_structure_step-0.7.1.tar.gz (26.5 kB) File type Source Python version None Upload date Hashes View hashes

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN SignalFx SignalFx Supporter DigiCert DigiCert EV certificate StatusPage StatusPage Status page