manual.3c.html

来自「最经典的分子对结软件」· HTML 代码 · 共 42 行

HTML

42 行

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML EXPERIMENTAL 970324//EN"><HTML><HEAD><META NAME="GENERATOR" CONTENT="Adobe FrameMaker 5.5/HTML Export Filter"><LINK REL="STYLESHEET" HREF="Manual.css"><TITLE> sdf2mol2 &amp; sybdb</TITLE></HEAD><BODY BGCOLOR="#ffffff"><H2 CLASS="Heading-3"><A NAME="pgfId=16090"> </A><A NAME="32170"> </A><A NAME="marker=16088"> </A><A NAME="marker=22157"> </A>sdf2mol2 &amp; <A NAME="marker=16089"> </A>sybdb</H2><P CLASS="Body"><A NAME="pgfId=16091"> </A>Author:		Daniel Gschwend</P><P CLASS="Body"><A NAME="pgfId=16092"> </A>As an interface to the commonly used databases from Molecular Design Limited, we are providing two conversion schemes to convert SD files (such as from isis) to <A HREF="Manual.41.html#19711" CLASS="XRef">SYBYL MOL2 format</A> files.</P><P CLASS="Body"><A NAME="pgfId=16096"> </A>The conversion scheme described here was developed to be easy to use and accurate in its atom-typing and partial charge computation.  Although still an area of active development, it has to date been tested visually on several thousand compounds.</P><P CLASS="Body"><A NAME="pgfId=16097"> </A>This scheme consists of two programs run sequentially, sdf2mol2 is written in Fortran and sybdb in sybyl's programming language, spl.  Taken together, one can convert an MDL SDF-format database into a sybyl MOL2 format database which has appropriate sybyl atom types assigned, hydrogens added, and partial charges computed.  To find out more about the conversion process, including how to use it, please consult the 00README file in the directory ./source/database/sdf2mol2 under the dock root.</P><P CLASS="Body"><A NAME="pgfId=16098"> </A>Note:  The second phase conversion requires sybyl for hydrogen addition and charge computation.  The former program, sdf2mol2, may still be of some use to users who do not have sybyl but have molecular modeling packages than can read MOL2 format (e.g. insight).  Hydrogen addition, substructure removal, and charge computation must then be performed within the context of your own modeling package.</P><CENTER><P>

manual.3c.html - 源码说明

本页面展示了「最经典的分子对结软件」中的 manual.3c.html 源码文件，采用 HTML 编程语言编写，共 42 行代码。您可以在线阅读完整代码内容，也可以返回资源详情页下载完整源码包进行本地学习和开发。

虫虫下载站收录了大量与分子相关的技术资源，包括源代码、技术文档、电路图等，是电子工程师和嵌入式开发者的专业学习平台。

⌨️ 快捷键说明

复制代码Ctrl + C

搜索代码Ctrl + F

全屏模式F11

增大字号Ctrl + =

减小字号Ctrl + -

显示快捷键?