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When using a multi-conformer input as reference file, obrms only calculate the RMSD for the first conformation (3.1.1 version installed on Dec 12 2023):
Environment Information
Open Babel version: Open Babel 3.1.1 -- Dec 12 2023 -- 11:30:06
Operating system and version:
Expected Behavior
obrms should output the RMSD for all conformations in the reference file (output generated with the 3.1.1 version installed on Apr 14 2023):
RMSD 1dmp_ligand_rnum_run_11.pdb:1dmp_ligand_rnum.pdb 0.464196
RMSD 1dmp_ligand_rnum_run_2.pdb:1dmp_ligand_rnum.pdb 0.368087
RMSD 1dmp_ligand_rnum_run_3.pdb:1dmp_ligand_rnum.pdb 5.14613
RMSD 1dmp_ligand_rnum_run_14.pdb:1dmp_ligand_rnum.pdb 1.90711
RMSD 1dmp_ligand_rnum_run_9.pdb:1dmp_ligand_rnum.pdb 5.15166
Actual Behavior
When using a multi-conformer input as reference file, obrms only calculate the RMSD for the first conformation (3.1.1 version installed on Dec 12 2023):
RMSD 1dmp_ligand_rnum_run_11.pdb:1dmp_ligand_rnum.pdb 0.464196
Steps to Reproduce
obrms 1dmp_leaders.mol2 1dmp_ligand_rnum.pdb
result-dmp.zip
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