Open Yoshanuikabundi opened 1 year ago
Whoops! That's not a peptide bond. Neither of those N-methyl groups should be matched (though both are). The SMILES in the second example should be "CN[C@H](CCC(C)C)C(=O)NC"
This issue still stands (my explanation was just off)
Describe the bug N-methyl "residues" can be incorrectly perceived at the N-terminus.
N-methyl residues usually cap the C-terminus, where they form a peptide bond with the previous residue. If the N terminus of a peptide is directly methylated, that can be perceived as an N-methyl group, though its chemistry is very different. This affects both
percieve_residues()
and parametrisation:To Reproduce Note that there is no peptide bond in this molecule:
Adding an NME cap, the NME cap is correctly parametrized by Amber while the leucine's N-methylation is incorrectly identically parametrized:
The leucine residue is correctly left uncharged (ie, charges must be generated).
Additional context Brought to our attention by Rebecca Alford on Slack: https://openforcefieldgroup.slack.com/archives/C011Z72DFH8/p1667567086898229?thread_ts=1667500852.980619&cid=C011Z72DFH8