primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Group test arabinose fails in stable branch on some systems. #343

Closed primaryodors closed 10 months ago

primaryodors commented 10 months ago

On the VM:

Molecule group test FAILED for arabinose.
--- testdata/groups.arabinose.approved.txt  2023-09-03 07:52:37.432171180 +0000
+++ testdata/received/groups.arabinose.received.txt 2023-09-03 07:52:56.348029035 +0000
@@ -1,4 +1,5 @@
-atom_group[ C4 O6 O7 O8 H17 H18 ]
-atom_group[ C1 C2 C3 C5 H11 H12 H13 H14 H15 H16 ]
+atom_group[ C1 C2 C3 C4 C5 O7 H11 H12 H13 H14 H15 H16 ]
+atom_group[ O6 O7 H17 ]
+atom_group[ O8 H18 ]
 atom_group[ O9 H19 ]
 atom_group[ O10 H20 ]

On the development workstation and the dedicated server:

Molecule group test succeeded for arabinose.
primaryodors commented 10 months ago

All three systems are grouping O6, O7, and H17 into one group. The physical systems are also including C4, O8, and H18 in this group. The VM, however, is grouping the five carbon atoms together and including O7 in that group, which is not correct.

primaryodors commented 10 months ago

The molecule is being assembled from SMILES instead of loaded from SDF, and there's a difference in the positioning of the atoms.