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

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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.