ligand duplication in the output from input of two or more ligands

[pweigele]

Hi there, when I input the following protein sequence and ligand SMILES codes:

prot1
MGKHNTMKYIKAADFQTAFKAVNREILENPEFVTDSRIGRCNEIGSMTVVVDTPSSFKMTDPRINRISYEYAEDFWK FMISGGTDAEEAFKAYPNVAKFISKPKSDALPANFNTFYGPRIAAQLPALLKELKEKPNSRRVVFQILESSDQALLDSDETLEYPCTDSV TYYIRDGKLYTHCHMRSQNCAVVMQLDFYLQGKLLHYIANECGVEVGDYTHTMVSAHVFERDFDYVKGFLD

Ligands are THF:dCMP
C(NC1(\C=C/C(/C(=O)NC@HCCC([O-])=O)=C\C=1))[C@H]2(CNC3(/N=C(N)\NC(=O)C(/N2)=3)):C(OP(=O)([O-])[O-])[C@@h]2(C@HO)

It produced the attached output. One of the ligands is perfectly duplicated. Another of the ligands was duplicated, but one was intact and the other was a fragment of the molecule.

Might this be related to the previous fix from the issue where boltz was failing to handle more than one ligand?

results_RB69_dCMP_THF_e3dec.zip

[gcorso]

Hi, can you share your input files?