Nowadays, Big Data is gaining importance in disciplines with complex and heterogeneous data patterns. However, this is specifically correct for chemistry. In the same manner, chemical compounds are comparing the synonyms in morphology due to the specific compound representing the same. For complicating things, many of them are not having the precise structure and presence as a merger of forms revolving in each other. Hence, it is significant to realize trading on different compounds or representations for the same.
However, the databases have errors occurring from the general unconsciousness of software features or inattention. Thus, special software is essential for correcting and detecting errors.
In considering organic chemistry, reactions are extremely critical to analyze. However, the reaction data in Chemoinformatics are less developing than the information regarding the single molecules.
However, the Laboratory of Chemoinformatics and Molecular Modeling is working on the problem. Thus, the Russian Science Foundation and the Government of Russia are funding the efforts. And group involves the University of North Carolina, the University of Strasbourg, Palacky University Olomouc, Helmholtz Center in Munich and Moscow State University.
Although, Kazanites are learning to estimate the characteristics of reaction, finding the optimal reaction situations, correcting and detecting the data errors. Accordingly, the unique catalog of reaction features is increasing. Recently, there are almost 4 Mn entries. However, KFU is Russian member if Reaxys R&D Association, the cooperative working on the databases of chemical.
GCR tools project
On the other hand, in the GCR tools project, scientists of KFU are solving the problems to hold the reaction information. Thus, the library of software is considerably wealthier in functionality than the present tools. The CGRtools are supporting the reaction and molecules as objects are the only tool assisting CGRs. However, CGRtools are treating chemical objects equally to Python data types such as strings, integers and more. The chemical object is washable because of atom totaling canonicalization. Thus, the objects assist transparent class inheritance increasing the functionalities, attributes, and methods instead of breaking up.