Completion of a Computer Program Package, STERIC, for Estimation of Stereochemistry of Organic Compounds through Connectivity Table Input.

完成计算机程序包 STERIC，用于通过连接表输入估算有机化合物的立体化学。

基本信息

批准号：
63550613
负责人：
YONEDA Yukio
金额：
$ 1.34万
依托单位：
Institute of Research and Development, Tokai University.
依托单位国家：
日本
项目类别：
Grant-in-Aid for General Scientific Research (C)
财政年份：
1988
资助国家：
日本
起止时间：
1988 至 1989
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-63550613/
关键词：
Organic Compound Stereochmistry Connectivity Table Information Chemistry Computer 三次元座標

项目摘要

CHEMOGRAM STERIC calculates 3-dimensional coordinates of organic molecules from their rational formulas(CHEMO input) describing precise stereochemistry, absolute or relative. Geometry of parent rings is retrieved from a database containing 540 parents whose geometry is collected from the Cambridge Crystallographic Database. Besides 3-dimensional coordinates, bond multiplicity, stereochemical descriptors as well as locants are also recorded in the STERIC data-base. ENCODE subsystem encodes connectivity tables of molecules into the CHEMO inputs. Parent ring(s) and substituent(s) composing a molecule are analyzed with a ring analyzer subroutine. A parent ring thus separated will be retrieved from a database prepared from the STERIC database. If the ring is not found in the database, the ring will be decomposed into smaller ring assembly following nearly the same logic as has been used in nomenclature. Rings are fused into the parent, atoms on ring will be replaced following the a-replacement, and even a large-membered ring will be prepared by unification of smaller rings. The encoded CHEMO input will be treated in STERIC system and, if necessary, appropriate correction of geometry will be given. The final version(5.0) of STERIC/ENCODE is thus completed.

Chemogran图空间从其合理公式（化学输入）计算有机分子的3维坐标，描述了精确的立体化学，绝对或相对。父环的几何形状是从包含540个父母的数据库中检索的，其几何形状是从剑桥晶体学数据库中收集的。除3维坐标外，还记录了位于空间数据库中的键多重性，立体化学描述符以及位置。编码子系统将分子的连通表编码到化学输入中。用环分析仪子例程分析父环和组成分子的取代基。这样分开的父环将从从空间数据库中准备的数据库中检索。如果在数据库中找不到环，则将环将分解为较小的环组件，遵循与命名法中使用的逻辑几乎相同的逻辑。环被融合到母体中，在a-替换后将更换环上的原子，即使是大型环将通过统一较小的环制备。编码的化学输入将在空间系统中进行处理，并在必要时进行适当的几何校正。因此完成了steric/编码的最终版本（5.0）。