NOCTIS: open-source toolkit that turns reaction data into actionable graph networks.

ABSTRACT:

Background

Chemical reactions form densely connected networks, and exploring these networks is essential for designing efficient and sustainable synthetic routes. As reaction data from literature, patents, and high-throughput experimentation continue to grow, so does the need for tools that can navigate and mine these large-scale datasets. Graph-based representations capture the topology of reaction space, yet few open-source tools exist for building and querying such networks. To address this, we developed NOCTIS, an open-source toolkit for constructing and analyzing reaction data as graphs.

Results

NOCTIS is an open-source Python package for building Networks of Organic Chemistry (NOCs) from reaction strings. It supports graph-based analysis, parallel processing of large d

SUBMITTER: Lopanitsyna N 

PROVIDER: S-EPMC12798089 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature