In the ever-evolving field of drug discovery, the integration of Artificial Intelligence (AI) and
Machine Learning (ML) with cheminformatics has proven to be a powerful combination …

This work introduces GraphormerMapper, a new algorithm for reaction atom-to-atom
mapping (AAM) based on a transformer neural network adopted for the direct processing of …

Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …

Urban runoff source control facilities (URSCFs) are important parts of Sponge City (SC) by
controlling urban flooding, restoring eco-balance, and enhancing city resilience. To evaluate …

Background The increasing amount of chemical reaction data makes traditional ways to
navigate its corpus less effective, while the demand for novel approaches and instruments is …

Across the chemical sciences, synthesis planning is a key aspect for defining synthesis
routes, starting from idea generation, combining literature searches and laboratory …

This work introduces CGRdb2. 0─ an open-source database management system for
molecules, reactions, and chemical data. CGRdb2. 0 is a Python package connecting to a …

In this work, we propose a versatile molecule and reaction encoding binary data format that
aims to bridge the gap between the advantages of SMILES, like local stereo-and implicit …

In recent decades, the use of computational approaches and artificial intelligence in the
scientific environment has become more widespread. In this regard, the popular and …

This paper demonstrates the utility of organized numerical representations of genes in
research involving flat string gene formats (ie, FASTA/FASTQ5). FASTA/FASTQ files have …