What does eHiTS do with chiral molecules?
Chirality of molecules is not changed in eHiTS. The algorithm preserves the chirality of the rigid fragments, and handles it at join points. So, whatever was the input chirality is preserved in the output as well. Q: Why do I not get the ligand name in the output score file? A: The answer again depends on your ligand input file type. If the input was Tripos’ MOL2 file, the name is automatically detected and included into the scores.txt and best_scores.txt files. If the input ligand file was MDL’s SDF or MOL file eHiTS needs to be notified which tag name is the right one to be used for the name. I.e. the syntax is: ehits.h [your regular parameters] -tagname TAG_NAME where the “TAG_NAME” is the label (or tag) which identifies the molecule’s name in sdf file, and it must be between quotation marks if it has spaces.
