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Determination of molecular topology and atomic hybridization states from heavy atom coordinates
Author(s) -
Meng Elaine C.,
Lewis Richard A.
Publication year - 1991
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.540120716
Subject(s) - atom (system on chip) , range (aeronautics) , preprocessor , set (abstract data type) , molecule , topology (electrical circuits) , atomic physics , chemistry , physics , computer science , materials science , mathematics , combinatorics , quantum mechanics , artificial intelligence , programming language , composite material , embedded system
A method is presented for the derivation of hybridization states and connectivity within molecules from the atomic numbers and coordinates of heavy atoms. The algorithm utilizes bond length data from studies of the Cambridge Structural Database (Allen et al., J. Chem. Soc. Perkin Trans. II , S1, (1987)). The program, IDATM, is useful for processing input to hydrogen‐adding routines and molecular mechanics programs, as it minimizes the amount of manual preprocessing required. IDATM has been tested on a range of crystallographically determined structures, including poorly determined structures, with a successful assignment of hybridization for over 99% of the atoms in the set.