RESULTS & PRODUCTS

CORALSEA - Software for nano-descriptors

The CORAL is freeware to build up quantitative structure-property activity relationships (QSPR /QSAR) and it can be used in Windows platforms. The CORAL gives possibility to build up models for endpoints related to nanomaterials. In the case of traditional substances, SMILES (which represent the molecular structure) are the basis of the CORAL model. In the case of nanomaterials, quasi –SMILES, which represent particular conditions, are at the basis for the CORAL model.     
This is one of few programs which is able to produce nano-descriptors for prediction of endpoints related to the nanomaterials. Description how to use the software for nanomaterials is available in the “Reference Manual” of the software.

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Products related to ISA-TAB-Nano datasets

NanoPUZZLES ISA-TAB-Nano datasets: http://dx.doi.org/10.5281/zenodo.35493
NanoPUZZLES ISA-TAB-Nano templates: http://www.myexperiment.org/files/1356.html
NanoPUZZLES software for converting Excel template prepared to text based ISA-TAB-Nano datasets:  https://github.com/RichardLMR/xls2txtISA.NANO.archive
NanoPUZZLES list of evaluated references: http://dx.doi.org/10.5281/zenodo.35419