ᴍᴏʀғᴇᴜs calculates molecular features from 3D structures with a focus on steric descriptors. It can be used as a Python library or through command line scripts.
Examples#
ᴍᴏʀғᴇᴜs can be imported as a Python module that is easily integrated into workflows. It can also be used from the command line. 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
$ morfeus cone_angle PdPMe3.xyz - 1 - cone_angle
117.11012922937584
Installation#
$ pip install morfeus-ml
$ conda install -c conda-forge morfeus-ml
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
About#
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
License#
ᴍᴏʀғᴇᴜs is released under the MIT license and is thus completely free for both academic and commercial use.