Breakthroughs in chemical research, materials design and life sciences are brought on by genuine ideas and out-of-the-box tinkering—and sometimes by applying a fresh approach to a proven concept. In any case, inspiring and reliable resources of data and knowledge are critical. “Big and bigger data” are becoming available by rapidly growing research activities and eager publication of their results in diversifying formats. For researchers, engineers and reviewers, the need to access information within a desired context is obvious, but often convoluted by ambiguity in terminology, lack of context-embedding and diversity in description regarding scope, scale and granularity.
Axeleratio enhances and integrates the chemical language CurlySMILES to meet challenges in identifying, communicating and modeling information of a multitude of chemical structures and arrangements at various levels of detail, including small molecules, coordination compounds, polymers and nanomaterials. We apply CurlySMILES to data mining and chemical property estimation. Further, we set up pipelining scripts for task-specific extraction, filtering, and analysis of data, including properties of solvents such as ionic liquids, electrolyte and polymer solutions. Below, we provide selected links to publications, snapshots and open-access tools of our current software and concepts.
CurlySMILES: a language to navigate and conquer chemical space
CurlySMILES provides a grammar to capture and share information on chemical species and their combinations in complex architectures, phases and materials. The CurlySMILES Project curated by Axeleratio furnishes encoding examples and establishes a forum to discuss and advance CurlySMILES toward emerging needs and novel ideas in cheminformatics. The extension and application of CurlySMILES to the encoding of polymer system was introduced the ACS 250th National Meeting in Boston.