Download CORINA

Contents
Contents
1
Program Installation
1
1.1
New Installation
1
1.2
Program Updates
3
2
Problems and Help!
4
3
Release Notes
5
3.1
CORINA (Full Version)
3.2
CORINA-F (Restricted Version)
5
11
4
Getting Started
12
5
Program Use
14
6
7
5.1
Synopsis
14
5.2
Options
14
CORINA: Automatic Generation of High-Quality 3D Molecular Models
24
6.1
Introduction
24
6.2
Program Scope
24
6.3
The Core System
24
6.4
The Challenge: Large Rings
26
6.5
Another Challenge: Metal Complexes
27
6.6
Evaluation of 3D Structure Generators Using 639 X-Ray Structures
29
6.7
Comparison of CONCORD and CORINA using 25,017 X-ray Structures
32
File Formats and Interfaces
34
7.1
MDL Structural Data File (SDF)
34
7.2
SMILES Linear Notation
36
7.3
SYBYL File Formats
36
7.4
Brookhaven Protein Data Bank Format (PDB)
37
7.5
MacroModel Structure File Format
38
7.6
Maestro File Format
38
7.7
Gasteiger Cleartext Format (CTX)
38
7.8
Interface between CORINA and FlexX
39