在线计算软件

I-interpret is an efficient "interpreter" of chemical structures, which can automatically interpret the chemical structure of a given organic molecule merely from its essential structural information, including element identities and three-dimensional coordinates of its component atoms. I-interpret was tested on thousands of small organic molecules and achieved a high success rate in interpreting their correct chemical structures. It can serve as a valuable tool for processing chemical structures in various molecular modeling studies, especially for high-throughput projects such as processing large databases of organic molecules. [user manual]

input file name:

input file format:

output file name:

output file format:

Parameters

Protonation state Neutral form Charged form

add hydrogens Yes No
output largest substructure Yes No

I-interpret version: v1.1. Latest update on 2007/12/05.

Reference:
Yuan Zhao, Tiejun Cheng, and Renxiao Wang*
Automatic Perception of Organic Molecules Based on Essential Structural Information
J. Chem. Inf. Model. 2007, 47, 1379-1385

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For industrial/commercial users, a moderate license fee may apply. Please contact us directly at wangrx@mail.sioc.ac.cn.