QC Singlepoint Dataset: OpenFF ESP Fragment Conformers v1.0

A dataset that contains a diverse set of fragments generated from the Enamine 10K and 50K diversity libraries, the curated ZINC and ChEMBL (eps=78) molecules provided by Riniker and Bleiziffer and the OpenFF Industry Benchmark Season 1 Public molecule set. The fragments were generated using the Recap decomposition scheme built in to RDKit For each of the generated fragments a set of up to five conformers were generated by: generating a set of up to 500 conformers with an RMS cutoff of 0.5 Å using the OpenEye backend of the OpenFF toolkit applying ELF conformer selection retaining only 5 conformers using the OpenEye backend of the OpenFF toolkit minimizing each conformer using psi4 and HF/6-31G* until the GAU_LOOSE convergence criteria have been met by geometric. The expectation is that the electrostatic potential and electric field can be computed using the wavefunction stored in this dataset and using which new charge models can be trained. See the gnn-charge-models repository, and particularly the data-set-curation directory for further details. General Information Date: 2022.01.16 Class: OpenFF Basic Dataset Purpose: ESP / electric field generation. Collection: BasicDataset Name: OpenFF ESP Fragment Conformers v1.0 Number of unique molecules: 49599 Number of records: 63787 Submitter: Simon Boothroyd Number of unique molecules: 49599 Number of conformers: 65116 Number of conformers (min, mean, max): 1, 1, 5 Molecular weight (min, mean, max): 40.03, 148.66, 310.83 Charges: -4.0, -3.0, -2.0, -1.0, 0.0, 1.0, 2.0, 3.0 Elements: Br, C, Cl, F, H, N, O, P, S Program: psi4 QC Specifications: spec_1 program: psi4 driver: SinglepointDriver.energy method: hf basis: 6-31g* keywords: {'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']} protocols: {'wavefunction': <WavefunctionProtocolEnum.orbitals_and_eigenvalues: 'orbitals_and_eigenvalues'>} SCF Properties: dipole quadrupole wiberg_lowdin_indices mayer_indices