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A serious problem with computer processing of stereochemistry in chemical structure files: The need for standardisation
Author(s) -
Blessington Bernard
Publication year - 1995
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.530070505
Subject(s) - chemistry , software , molecule , ethambutol , cheminformatics , combinatorial chemistry , programming language , computational chemistry , computer science , organic chemistry , biochemistry , streptomycin , antibiotics
Many computer programmes exist for drawing and modelling small and large molecules. Small molecules related to the antitubercular drug ethambutol are discussed. Some specific software problems, with stereochemical representations, are illustrated. Incompatibility of molecular structure files produced by different programmes and different hardware are shown. The need for a standardised file format is stressed. © 1995 Wiley‐Liss, Inc.