How to switch a molecule from chemical (hetatom) to peptide?

1 view
Skip to first unread message

Andrew Orry

unread,
May 11, 2022, 1:11:13 PMMay 11
to MolSoft ICM Knowledge Base
Q. I have a molecule that is a peptide but it is shown in ICM as a small molecule and is not recognized as a peptide. How to switch a molecule from chemical (hetatom) to peptide. 
A. 
Use the command convertPepToHet - second argument l_reverse controls it

BS ala ala ala trp ala
convertPepToHet a_ no  # pet -> het
 Type(a_1 2)
convertPepToHet a_ no  # het -> pep
 Type(a_1 2)


Reply all
Reply to author
Forward
0 new messages