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.

CHEMOGRAM STERIC 根据描述精确立体化学（绝对或相对）的有理公式（CHEMO 输入）计算有机分子的 3 维坐标。母环的几何形状是从包含 540 个母体的数据库中检索的，这些母体的几何形状是从剑桥晶体学数据库收集的。除了 3 维坐标外，STERIC 数据库中还记录了键多重性、立体化学描述符以及位置。 ENCODE 子系统将分子连接表编码到 CHEMO 输入中。使用环分析器子程序分析构成分子的母环和取代基。将从 STERIC 数据库准备的数据库中检索如此分离的母环。如果在数据库中未找到该环，则该环将按照与命名法中使用的几乎相同的逻辑分解为更小的环组件。环被稠合到母体中，环上的原子将在α-取代后被取代，甚至可以通过较小的环的结合来制备大元环。编码的 CHEMO 输入将在 STERIC 系统中进行处理，如有必要，将进行适当的几何校正。 STERIC/ENCODE的最终版本（5.0）由此完成。