A rule-based algorithm for automatic bond type perception
نویسندگان
چکیده
منابع مشابه
A rule-based algorithm for automatic bond type perception
Assigning bond orders is a necessary and essential step for characterizing a chemical structure correctly in force field based simulations. Several methods have been developed to do this. They all have advantages but with limitations too. Here, an automatic algorithm for assigning chemical connectivity and bond order regardless of hydrogen for organic molecules is provided, and only three dimen...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2012
ISSN: 1758-2946
DOI: 10.1186/1758-2946-4-26