Stereo-Aware Extension of HOSE Codes
Descriptions of molecular environments have many applications in chemoinformatics, including chemical shift prediction. Hierarchically ordered spherical environment (HOSE) codes are the most popular such descriptions. We developed a method to extend these with stereochemistry information. It enables distinguishing atoms which would be considered identical in traditional HOSE codes. The use of our method is demonstrated by chemical shift predictions for molecules in the nmrshiftdb2 database. We give a full specification and an implementation.
The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.
Citation : Kuhn, S. and Johnson, S.R. (2019) Stereo-Aware Extension of HOSE Codes, ACS Omega, 4 (4), pp. 7323-7329
Research Institute : Cyber Technology Institute (CTI)
Peer Reviewed : Yes