CRF File

CRF File

CRF files (*.crf) are used to store one or more encoded reaction strings, and are the principal means by which ADMET Predictor stores reaction information. The CRF file format is useful for packaging a series of reactions that will be executed in succession in features such as Combinatorial Transform and AIDD.

A valid CRF file consists of one or more encoded reactions separated by delimiters ($$$$). A CRF file can also contain arbitrary comment lines, indicated by a “#” character. Thus the following is an example of a CRF file containing two reactions:

# Reaction 1

SMK [C:1](=[O:2])[OH].[NH2:3][C:4]>>[C:1](=[O:2])[NH:3][C:4]

$$$$

# Reaction 2

NRX Remove_Small_Fragments + NRX Neutralize

$$$$

Note that a single encoded reaction can occupy more than a single line, so a delimiter ($$$$) is required separate two queries. The delimiter is optional if a file contains only one reaction.

CRF files can be generated either manually or by export from MedChem Designer.