SPLASHD

Porous liquid size-exclusivity prediction workflow

key features • installation • examples • citation • acknowledgements • license

key features

SPLASHD is a porous liquid (PL) size-exclusivity prediction workflow to accelerate the discovery of PLs.

SPLASHD is comprised of 3 main steps system setup -- a library of candidate solvents and a library of candidate porous motifs are generated and optimized in separate workflows size analysis -- conformers of each candidate compound are extracted, and their size subsequently analyzed. Porous motif cavity window diameters are calculated using PyWindow. Solvent sizes are calculated usng SMORES. size-exclusivity prediction -- size exclusivity is predicted from the size analyses.

installation

from environment.yml

foo@bar$ conda env create -n splashd python=3.12
foo@bar$ conda activate splashd
foo@bar$ pip install .
foo@bar$ pip install git+https://github.com/austin-mroz/SMORES.git@implement-atomlite
foo@bar$ conda install -c conda-forge openbabel
foo@bar$ conda install -c conda-forge xtb
foo@bar$ pip install git+https://github.com/austin-mroz/stko.git

from scratch

examples

citation

acknowledgements

license

We release this software under the conditions of the MIT license.