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Computer-assisted structure elucidation (or CASE) is the technique of using software to generate all possible molecular structures that are consistent with a particular set of spectroscopic data. The subject has been often reviewed. [1] [2] Available CASE software include LSD, [3] [4] SENECA, [5] COCON, [6] [7] CMC-se, [8] and Structure ...
Use a minimum of two runtime assertions per function. Restrict the scope of data to the smallest possible. Check the return value of all non-void functions, or cast to void to indicate the return value is useless. Use the preprocessor sparingly. Limit pointer use to a single dereference, and do not use function pointers.
These fragments were then used as building blocks in the structure generator. This structure generator was part of a CASE system, ESESOC. [23] Breadth-first search generation. Molecular structure generation is explained step by step. Starting from a set of atoms, bonds are added between atom pairs until reaching saturated structures.
The RNAiFold software provides two algorithms to solve the inverse folding problem: i) RNA-CPdesign explores the complete search space and ii) RNA-LNSdesign based on the large neighborhood search metaheuristic is suitable to design large structures. The software can also design interacting RNA molecules using RNAcofold of the ViennaRNA Package.
These programs perform character parsing and tokenizing via the use of a deterministic finite automaton (DFA). A DFA is a theoretical machine accepting regular languages. These machines are a subset of the collection of Turing machines. DFAs are equivalent to read-only right moving Turing machines. The syntax is based on the use of regular ...
The GAMESS (US) software also provides a comprehensive bonding analysis technique based on the Quasi-Atomic Orbital (QUAO) analysis proposed by professor Klaus Ruedenberg. The QUAO analysis provides a quasi-atomical perspective of bonding molecular orbitals in molecules. These are oriented orbitals which show the bonding direction.
ChemWindow is a chemical structure drawing molecule editor and publishing program now published by John Wiley & Sons as of 2020, [1] originally developed by Bio-Rad Laboratories, Inc. [2] [3] It was first developed by SoftShell International in the 1990s. [4]
For example, assignment of the number of days in a month (excluding leap years) could be achieved by using either a switch statement or by using a table with an enumeration value as an index. The number of tests required based on the source code could be considerably different depending upon the coverage required, although semantically we would ...