Understanding complex systems often requires a bottom-up analysis towards a systems
biology approach. The need to investigate a system, not only as individual components but …

The Chemistry Development Kit (CDK) provides methods for common tasks in molecular
informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES …

Robotic systems for chemical synthesis are growing in popularity but can be difficult to run
and maintain because of the lack of a standard operating system or capacity for direct …

Background A frequent problem in computational modeling is the interconversion of
chemical structures between different formats. While standard interchange formats exist (for …

The Chemistry Development Kit (CDK) is a freely available open-source Java library for
Structural Chemo-and Bioinformatics. Its architecture and capabilities as well as the …

Community Resource for Innovation in Polymer Technology (CRIPT): A Scalable Polymer
Material Data Structure | ACS Central Science ACS ACS Publications C&EN CAS Find my …

Chemoinformatics draws upon techniques from many disciplines including computer
science, mathematics, computational chemistry and data visualisation to tackle these …

The ever increasing quantity of chemical literature necessitates the creation of automated
techniques for extracting relevant information. This work focuses on two aspects: the …

Materials science literature contains millions of materials synthesis procedures described in
unstructured natural language text. Large-scale analysis of these synthesis procedures …

Abstract The Open-Source Chemistry Analysis Routines (OSCAR) software, a toolkit for the
recognition of named entities and data in chemistry publications, has been developed since …