ChIN简介页:CORINA: 从2D结构生成3D结构,可免费生成1000个
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CORINA: 从2D结构生成3D结构,可免费生成1000个

【URL】 http://www2.ccc.uni-erlangen.de/software/corina/index.html

【作者】 The research group of Prof. Johnny

【操作系统】 best compatibility is given to UNIX systems

【用途】 CORINA has been developed in the research group of Prof. Johnny Gasteiger at the University of Erlangen-Nuernberg, Germany.

CORINA (COoRdINAtes) is a rule and data based system, that automatically generates three-dimensional atomic coordinates from the constitution of a molecule as expressed by a connection table or linear code, and which is powerful and reliable to convert large databases of several hundreds of thousand or even millions of compounds.

CORINA is applicable to the entire range of organic chemistry. All structures which can be expressed in a valence bond notation can be processed.
Stereochemical information is also considered and atoms with up to six neighbors are allowed. Thus, even metal complexes can be processed.

There are no upper limits to the size of the molecule or to the size of rings.

CORINA generates by default one low energy conformation for each input structure. For rings consisting of less than nine atoms, multiple conformations can be generated - a useful feature for flexible 3D database search purposes.

The input structures can be processed in a variety of file formats (e.g. MDL SDFile, SYBYL MOLFILE, SYBYL MOL2, SMILES or CTX). Different output file types can be chosen (e.g. MDL SDFile, SYBYL MOLFILE, SYBYL MOL2, PDB or CTX).
CORINA delivers structures of high quality. The RMS deviation of CORINA built models from published X-ray structures is among the best of all commercially available conversion programs.

CORINA is fast (less than 1 sec for small and medium-sized organic molecules on a common workstation), robust and provides excellent conversion rates (99.8%) for the 237,771 structures of the National Cancer Institute (NCI) database without intervention or program crash.

CORINA is general. The NCI database (250,000 structures) and the Beilstein datafile (over 6,500,000 structures) could be converted with more than 99% success rate.

【备注】
     You can get 1000 structures converted by CORINA for free.

【相关链接】
  德国University of Erlangen-Nuremberg:有机化学学院
  基于Web的化学计算与显示演示 (Torvs Research Team)


Summary by 李晓霞 on 2000-11-28

Last updated by 李晓霞 on 2000-11-28

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