Structure File Formats

Structure File Formats

Various chemistry file formats include structure files as well as files containing chemistry information such as reaction or chemical query. Structure-files can be directly imported/read into ADMET Predictor. These files include

XTK file (.xtk)

CTK file (.ctk)

Structure-Data File (.sdf)

MolFile (.mol)

SMILES file (.smi)

Other chemistry file formats include those which do not contain any structure but do have chemical information (such as chemical scaffold, chemical reaction, etc.) within them. These are detailed in other sections. They include:

Reaction File (.rxn)

CRF File (.crf)

Query File (.cqf)