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How to install rmsd via python pip




rmsd - Calculate root-mean-square deviation (RMSD) between two sets of cartesian coordinates (XYZ or PDB format), using rotation (fx. Kabsch algorithm), atom reordering (fx. Hungarian algorithm), and axis reflections, resulting in the minimal RMSD., it belongs to Classifiers:

- Environment :: Console
- Intended Audience :: End Users/Desktop
- License :: OSI Approved :: BSD License

When you know about this project and you want to new install rmsd to support your project or you get trouble as ModuleNotFoundError: No module named "rmsd" or ImportError: cannot import name "rmsd" in your project, let follow this tutorial to install rmsd



Installation:

Step 1: First, ensure you installed pip in your os, to check pip has been installed on your computer

In Windows (CMD):

py -m pip --version

In Unix/macOS:

python3 -m pip --version

Ensure pip, setuptools, and wheel are up to date:

In Windows (CMD):

py -m pip install --upgrade pip setuptools wheel

In Unix/macOS:

python3 -m pip install --upgrade pip setuptools wheel


Optional - If you want to install in virtual environment:

In Windows (CMD):

- Install virtualenv - if you installed it, please ignore

py -m pip install --user virtualenv

- Create a virtual environment

py -m venv test_rmsd_env

- Active the virtual environment

test_rmsd_env\Scripts\active

In Unix/macOS:

- Install virtualenv - if you installed it, please ignore

pip3 install virtualenv

- Create a virtual environment

python3 -m venv test_rmsd_env

- Active the virtual environment

source test_rmsd_env/bin/active


Step 2: OK, now, let flow below content to start the installation rmsd

To install rmsd on Windows(CMD):

py -m pip install rmsd

To install rmsd on Unix/macOs:

pip install rmsd


Step 3: If you want to install a specific rmsd version, add ==<rmsd version> to the end command line

Example:

pip install rmsd==1.2.2


Please see the version list below table:

VersionReleased dateCommand
rmsd 1.42020-10-31T15:19:48Windows:

py -m pip install rmsd==1.4

Unix/macOs:

pip install rmsd==1.4

rmsd 1.3.22019-01-03T12:54:54Windows:

py -m pip install rmsd==1.3.2

Unix/macOs:

pip install rmsd==1.3.2

rmsd 1.3.02018-11-21T12:57:39Windows:

py -m pip install rmsd==1.3.0

Unix/macOs:

pip install rmsd==1.3.0

rmsd 1.2.72018-05-22T14:33:29Windows:

py -m pip install rmsd==1.2.7

Unix/macOs:

pip install rmsd==1.2.7

rmsd 1.2.62018-02-10T15:22:18Windows:

py -m pip install rmsd==1.2.6

Unix/macOs:

pip install rmsd==1.2.6

rmsd 1.2.52017-05-22T19:52:32Windows:

py -m pip install rmsd==1.2.5

Unix/macOs:

pip install rmsd==1.2.5

rmsd 1.2.22017-05-15T20:20:47Windows:

py -m pip install rmsd==1.2.2

Unix/macOs:

pip install rmsd==1.2.2


Step 4: Otherwise, you can install rmsd from local archives:

Download the distribution file from rmsd-1.4.tar.gz or the specific rmsd version in the below list of distribution

After that, install by command:

On Windows(CMD):

py -m pip install <path_to_rmsd_downloaded_file>

On Unix/macOs:

pip install <path_to_rmsd_downloaded_file>


List distribution:


Project link:

- Homepage