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Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). VIII. General principles for computer implementation
Author(s) -
Ralev Nikolai,
Karabunarliev Stoyan,
Mekenyan Ovanes,
Bonchev Danail,
Balaban Alexandru T.
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060611
Subject(s) - subroutine , fortran , computer science , numbering , variety (cybernetics) , series (stratigraphy) , post hoc , code (set theory) , atom (system on chip) , programming language , computational science , theoretical computer science , parallel computing , set (abstract data type) , artificial intelligence , paleontology , biology , medicine , dentistry
The computer implementation of the HOC procedures presented in Parts I, II and III of this series is based on the module principle. It contains a main program and seventeen subroutines in Fortran IV. The system is able to provide unique atom numbering and code for all kinds of chemical compounds in their tremendous variety of structures.