parse_mol2

版本 1.0.0 (2.0 KB) 作者: David Snyder
MATLAB function for parsing TRIPOS Mol2 format files
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更新时间 2022/8/1

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Parses a Tripos Mol2 file into a cell array with one data structure per molecule described in the file (or, if only a single molecule is present, just a data structure for the molecule). The data structure (or each data structure, if more than one molecule is present in the input file) contains information about atomic coordinates, atom names, atom types, bond connectivity (and bond type) and general information about the molecule. Note that currenty this parser only parses data in the MOLECULE, ATOM and BOND sections of a mol2 file and ignores other sections. However, it should not be too difficult to modify the code to parse other sections as needed.

引用格式

David Snyder (2024). parse_mol2 (https://www.mathworks.com/matlabcentral/fileexchange/115765-parse_mol2), MATLAB Central File Exchange. 检索时间: .

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版本 已发布 发行说明
1.0.0