Table · dataset · 2024
Calculated Atomic and Molecular Properties for the DASH Dataset
Listed in ETH Zürich Research Collection
This data set contains the calculated atomic/molecular properties of 341'811 molecules with elements from the organic set (H, C, N, O, S, F, Cl, Br, P, I, B) and a molecular weight of up to 500 g/mol with a large diversity in Morgan fingerprints with radius 2 (MF2).
Description
For each molecule, up to three conformations were considered and the calculations were performed in Psi4 with a TPSSh functional and a def2-TZVP basis set in an implicit solvent (chloroform) with the PCM model.
The calculated properties include multiple charge models, dipoles, dispersion, polarization, and the dual descriptor.
Links
Where it is published
- ETH Zürich Research Collection record hdl.handle.net/20.500.11850/670546 ↗
landing page · from research collection ethz ch
- DOI doi.org/10.3929/ethz-b-000670546 ↗
DOI / persistent id · from research collection ethz ch
Catalogue records · 1
- OAI-PMH record research-collection.ethz.ch/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Awww.… ↗
metadata API · from research collection ethz ch
Topics
- From keywords
- Chemistry · Computer Science & AI · Earth & Environmental Science · Economics & Finance · Engineering · Humanities · Life Sciences · Materials Science · Mathematics & Statistics · Medicine & Health · Physics · Psychology & Behavioral Science · Social Science
- Inferred from text
- Organic chemistry 69%
Provenance · 1 source records, 19 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ETH Zürich Research Collection | oai:www.research-collection.ethz.ch:20.500.11850/670546 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].anzsrc:group:3405 | enrichment · research collection ethz ch | taxonomy-embedding@1.0.0 | title+keywords+description (69%) |
| concepts[field].local:field:chemistry | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:economics-finance | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:engineering | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:humanities | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:mathematics-statistics | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:physics | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:psychology-behavioral | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:social-science | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| description | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | /metadata/dc/description |
| license | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | /metadata/dc/rights |
| publication_date | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| title | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | /metadata/dc/title |