Chapter 3. Command Reference

Table of Contents

3.1. The molecule Type
3.2. Conversion Commands
3.3. Helper Commands
3.4. Modification Commands
3.5. Molmatch Commands
3.6. Property Commands

This chapter describes all SQL commands provided by Mychem. These commands are classified in five sections:

3.1. The molecule Type

Many functions are using or returning a molecule in DEFAULT_TYPE format. Since version 0.6.0 of Mychem, the DEFAULT_TYPE format is MDL Molfile (V2000). In earlier versions, the DEFAULT_TYPE format was InChI.

The speed of several functions has been measured when using InChI and MDL Molfile formats. It has been shown that using MDL Molfile is a bit faster than InChI. Using the MDL Molfile format is also interesting, as it permits to store 2D or 3D coordinates. Moreover, the MDL Molfile format is commonly used by many softwares.