## SDF文件格式

SDF

Filename extension:.sd, .sdf
Internet media type:chemical/x-mdl-sdfile
Type of format:chemical file format

SDF is one of a family of chemical-data file formats developed by MDL; it is intended especially for structural information. "SDF" stands for structure-data file, and SDF files actually wrap the molfile (MDL Molfile) format. Multiple compounds are delimited by lines consisting of four dollar signs (). A feature of the SDF format is its ability to include associated data.
Associated data items are denoted as follows:

>  <Unique_ID>
XCA3464366

>  <ClogP>
5.825

>  <Vendor>
Sigma

>  <Molecular Weight>
499.611


Some programs that can import SDF files (e.g. ISIS/Base) require that the first data field after the molecule data (in the example above, Unique_ID) be a unique identifier for each record.

Multiple data items are permitted on multiple lines.[clarification needed] The MDL SDF-format specification requires that a hard-carriage-return character be inserted into any text field whose content exceeds 200 characters. This requirement is frequently violated in practice, as many SMILES and InChI strings exceed that length.

posted on 2013-07-18 10:09  无聊之时  阅读(...)  评论(...编辑  收藏

• 随笔 - 8
• 文章 - 0
• 评论 - 4