公开(公告)号：US20120109972A1

公开(公告)日：2012-05-03

申请号：US13333408

申请日：2011-12-21

申请人： Stephen Kane Boyer ,  GREGORY BREYTA ,  TAPAS KANUNGO ,  JEFFREY THOMAS KREULEN ,  JAMES J. RHODES

发明人： Stephen Kane Boyer ,  GREGORY BREYTA ,  TAPAS KANUNGO ,  JEFFREY THOMAS KREULEN ,  JAMES J. RHODES

IPC分类号： G06F17/30

CPC分类号： G06F19/705 ,  G06F19/708

摘要： A vectorization process is employed in which chemical identifier strings are converted into respective vectors. These vectors may then be searched to identify molecules that are identical or similar to each other. The dimensions of the vector space can be defined by sequences of symbols that make up the chemical identifier strings. The International Chemical Identifier (InChI) string defined by the International Union of Pure and Applied Chemistry (IUPAC) is particularly well suited for these methods.

摘要翻译： 采用向量化过程，其中化学品标识符串被转换成各自的向量。 然后可以搜索这些载体以鉴别彼此相同或相似的分子。 向量空间的维度可以由构成化学标识符串的符号序列来定义。 由国际纯粹和应用化学联合会（IUPAC）定义的国际化学标识符（InChI）字符串特别适用于这些方法。