Zobrazeno 1 - 10
of 2 190
pro vyhledávání: '"Chemical data"'
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-16 (2021)
Abstract The amount of data available on chemical structures and their properties has increased steadily over the past decades. In particular, articles published before the mid-1990 are available only in printed or scanned form. The extraction and st
Externí odkaz:
https://doaj.org/article/c7830eb23e624b3a9de9aaf72f75ed14
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-9 (2021)
Abstract Chemistry looks back at many decades of publications on chemical compounds, their structures and properties, in scientific articles. Liberating this knowledge (semi-)automatically and making it available to the world in open-access databases
Externí odkaz:
https://doaj.org/article/19f62439eb544a07b3b5faebf5ea6bf7
Publikováno v:
Atmosphere, Vol 14, Iss 4, p 758 (2023)
We previously introduced the parametric variance Kalman filter (PvKF) assimilation as a cost-efficient system to estimate the dynamics of methane analysis concentrations. As an extension of our development, this study demonstrates the linking of PvKF
Externí odkaz:
https://doaj.org/article/2121bf510c5b432bb0d622cf27d6726f
Publikováno v:
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-13 (2020)
Abstract Structural information about chemical compounds is typically conveyed as 2D images of molecular structures in scientific documents. Unfortunately, these depictions are not a machine-readable representation of the molecules. With a backlog of
Externí odkaz:
https://doaj.org/article/33a45e7f35a347a08439af07bc0dedd2
Publikováno v:
IEEE Access, Vol 8, Pp 152439-152451 (2020)
In provenance analysis, identifying the origin of the archaeological artifacts plays a significant role. Usually, this problem is addressed by discovering natural groups in data measured with spectroscopic techniques. Then, principal component and cl
Externí odkaz:
https://doaj.org/article/f871a6d956d947988aec2f64c88e90f0
Publikováno v:
Environmental Research Letters, Vol 18, Iss 9, p 094036 (2023)
The NASA Goddard Earth Observing System Composition Forecast system (GEOS-CF) provides global near-real-time analyses and forecasts of atmospheric composition. The current version of GEOS-CF builds on the GEOS general circulation model with Forward P
Externí odkaz:
https://doaj.org/article/aea6978cbf3847cea4bf8e649d7f801d
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-9 (2019)
Abstract We developed ChemScanner, a software that can be used for the extraction of chemical information from ChemDraw binary (CDX) or ChemDraw XML-based (CDXML) files and to retrieve the ChemDraw scheme from DOC, DOCX or XML documents. This can fac
Externí odkaz:
https://doaj.org/article/272a3991fa2841c2801173d9bc45e6e5
Autor:
Stefan Höck, Rainer Riedl
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-16 (2019)
Abstract We present the development of CyBy 2 , a versatile framework for chemical data management written in purely functional style in Scala, a modern multi-paradigm programming language. Together with the core libraries we provide a fully function
Externí odkaz:
https://doaj.org/article/a02e3a722bb940f1aeff3db7ed8bdbcc
Autor:
Enrico Gandini, Gilles Marcou, Fanny Bonachera, Alexandre Varnek, Stefano Pieraccini, Maurizio Sironi
Publikováno v:
International Journal of Molecular Sciences, Vol 23, Iss 11, p 6114 (2022)
Molecular similarity is an impressively broad topic with many implications in several areas of chemistry. Its roots lie in the paradigm that ‘similar molecules have similar properties’. For this reason, methods for determining molecular similarit
Externí odkaz:
https://doaj.org/article/ffd0907deb4a4f60a1ceec74da2ac123
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