A Python package for calculating molecular features.

Installation

pip

$ pip install morfeus-ml

conda

$ conda install -c conda-forge morfeus-ml

Usage

ᴍᴏʀғᴇᴜs can be imported as a Python module that is easily integrated into workflows. Here is an example for calculating the exact ligand cone angle.

>>> from morfeus import ConeAngle, read_xyz
>>> elements, coordinates = read_xyz("PdPMe3.xyz")
>>> cone_angle = ConeAngle(elements, coordinates, 1)
>>> print(cone_angle.cone_angle)
117.11012922937584 

It can also be used from the command line.

$ morfeus cone_angle PdPMe3.xyz - 1 - cone_angle
117.11012922937584   

For further information, see the separate documentation.

Features

• Bite angle
• Buried volume
• Conformer tools
• Dispersion descriptor
• Exact ligand cone angle
• Ligand solid angle
• Local force constant
• Pyramidalization
• Solvent accessible surface area
• Sterimol parameters
• XTB electronic descriptors

Acknowledgements

ᴍᴏʀғᴇᴜs was started by Kjell Jorner as a post doc at AstraZeneca UK in collaboration with the groups of Alán Aspuru-Guzik at the University of Toronto, Matthew Sigman at the University of Utah and Tobias Gensch at TU Berlin. In particular, the following people have contributed significantly to developing its functionality:

• Gabriel dos Passos Gomes
• Pascal Friedrich
• Tobias Gensch