This tutorial introduces the Meqi II programming template and the viewing and subtable operations in showing how Meqi can be used to find duplicate structures as well as isomers within a single structural file, to find duplicate structures coming from different structural files, and to find duplicate structures in different proprietary libraries without sharing any structural information.

Table of contents

Introduction

Section 1: Looking for duplicates and isomers in a single structural file using tied CIDs

Section 2: Using the Meqi table operations to separate the tied and untied structures

Section 3: Finding the duplicates in two separate files

Section 4: Finding duplicates in two proprietary libraries without disclosing the unshared structures

Section 5: Demonstrating that the Meqi-generated CIDs are structurally uninformative

Section 6: Taking advantage of CID conflicts

References

Last updated January 28, 2009