COMPAS-2: a dataset of cata-condensed hetero-polycyclic aromatic systems.

ABSTRACT: Polycyclic aromatic systems are highly important to numerous applications, in particular to organic electronics and optoelectronics. High-throughput screening and generative models that can help to identify new molecules to advance these technologies require large amounts of high-quality data, which is expensive to generate. In this report, we present the largest freely available dataset of geometries and properties of cata-condensed poly(hetero)cyclic aromatic molecules calculated to date. Our dataset contains ~500k molecules comprising 11 types of aromatic and antiaromatic building blocks calculated at the GFN1-xTB level and is representative of a highly diverse chemical space. We detail the structure enumeration process and the methods used to provide various electronic properties (incl

SUBMITTER: Mayo Yanes E 

PROVIDER: S-EPMC10799083 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature