Splinter [zeroth-order symmetry-adapted perturbation theory (SAPT0) protein-ligand interaction] dataset

Splinter datasetConfigurations of dimers were obtained by random generation and geometry optimization of monomers obtained from small molecular fragments representing commonly found substructures associated with protein binding sites and small-molecule ligands. Separate SAPT0 calculations were performed using the jun-cc-pV(D+d)Z and aug-cc-pV(D+d)Z basis sets. The dataset consists of xyz files of each dimer configuration. The first line of each file reports the number of atoms in the configuration. The second line lists information about the dimer and the resultant energies. All following lines provide element and coordinate information for the atoms in the dimer. The xyz files are stored in tarred-gzipped files dimerpairs.*.tar.gz.<br>The total number of dimer configurations is 1677830 (1520800 from random geometry generation, 175030 from optimization).Associated filesFiles in SD format for the monomers in the protein and ligand fragment sets that comprise the Splinter dimers and script merge_monomers.py, a Python script that was used to create the Psi4 input files that produced the data set. Script merge_monomers.py relies on the Schrodinger Python API (https://www.schrodinger.com/pythonapi) for molecular structure processing and merging, and is compatible with Schrodinger versions 2020-1 through at least 2023-2 (the latest available release at time of dataset publication). The files produced by merge_monomers.py are compatible with Psi4 version 1.7 (the latest stable release at the time of publication; see https://psicode.org).