Python tool for symmetry-corrected RMSD calculations.
If you find spyrmsd
useful, please consider citing the following paper:
@article{spyrmsd2020,
Author = {Meli, Rocco and Biggin, Philip C.},
Journal = {Journal of Cheminformatics},
Number = {1},
Pages = {49},
Title = {spyrmsd: symmetry-corrected RMSD calculations in Python},
Volume = {12},
Year = {2020}
}
spyrmsd
is available on PyPI and conda-forge and can be easily installed from source. See Dependencies for a description of all the dependencies.
Note
spyrmsd
will install rustworkx (multi-platform) when using pip
or conda
. You can install other backends manually.
Warning
If spyrmsd
is used as a standalone tool, it is required to install either RDKit or Open Babel. Neither is automatically installed with pip
nor conda
.
pip install spyrmsd
conda install spyrmsd -c conda-forge
git clone https://github.com/RMeli/spyrmsd.git
cd spyrmsd
pip install .
spyrmsd
can be used both as a module or as a standalone tool.
The following packages are required to use spyrmsd
as a module:
One of the following graph libraries is required:
Note
spyrmsd
uses the following priority when multiple graph libraries are present: graph-tool, rustworkx, NetworkX. This order might change. Use set_backend
to ensure you are always using the same backend, if needed.
Additionally, one of the following packages is required to use spyrmsd
as a standalone tool:
spyrmsd
provides a convenient CLI tool. See spyrmsd
's --help
for the usage:
python -m spyrmsd -h
from spyrmsd import rmsd
The function rmsd.rmsd
computes RMSD without symmetry correction. The atoms are expected to be in the same order for both molecules being compared (no atom matching is performed).
def rmsd(
coords1: np.ndarray, # Coordinates of molecule 1
coords2: np.ndarray, # Coordinates of molecule 2
aprops1: np.ndarray, # Atomic properties of molecule 1
aprops2: np.ndarray, # Atomic properties of molecule 2
center: bool = False, # Flag to center molecules at origin
minimize: bool = False, # Flag to compute minimum RMSD
atol: float = 1e-9, # Numerical tolerance for QCP method
)
Note
Atomic properties (aprops
) can be any Python object when using NetworkX and rustworkx, or integers, floats, or strings when using graph-tool.
The function rmsd.symmrmsd
computes symmetry-corrected RMSD using molecular graph isomorphisms. Symmetry correction requires molecular adjacency matrices describing the connectivity but needs not the atoms to be in the same order.
Atom matching is performed according to the molecular graph. This function should also be used when atoms in the molecules being compared are not in the same order (even if there is not symmetry to be accounted for).
def symmrmsd(
coordsref: np.ndarray, # Reference coordinated
coords: Union[np.ndarray, List[np.ndarray]], # Coordinates (one set or multiple sets)
apropsref: np.ndarray, # Reference atomic properties
aprops: np.ndarray, # Atomic properties
amref: np.ndarray, # Reference adjacency matrix
am: np.ndarray, # Adjacency matrix
center: bool = False, # Flag to center molecules at origin
minimize: bool = False, # Flag to compute minimum RMSD
cache: bool = True, # Cache graph isomorphisms
atol: float = 1e-9, # Numerical tolerance for QCP method
)
Note
Atomic properties (aprops
) can be any Python object when using NetworkX and rustworkx, or integers, floats, or strings when using graph-tool.
spyrmsd
supports the following graph libraries for the calculation of graph isomorphisms:
You can check which backend is being used with
spyrmsd.get_backend()
You can also manually select your preferred backend with
spyrmsd.set_backend("networkx")
# spyrmsd uses NetworkX
spyrmsd.set_backend("graph_tool")
# spyrmsd uses graph_tool
The available backends (which depend on the installed dependencies) are stored in spyrmsd.available_backends
.
To ensure code quality and consistency the following tools are used during development:
Pre-commit git
hooks can be installed with pre-commit.
Copyright (c) 2019-2024, Rocco Meli.
References are tracked with duecredit. Run the credits.sh
script in order to print up-to-date references.
Project based on the Computational Molecular Science Python Cookiecutter version 1.1
.