search

forlilab / Ringtail

Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
GNU Lesser General Public License v2.1
41 stars 7 forks source link

Molecule name missing #50

Closed diogomart closed 2 months ago

diogomart commented 2 months ago

Originally reported in #24, the molecule name should be included as a property of the RDKit molecule, for example rdkit_mol.setProp("_Name", "best_molecule_ever"), and this name will automatically appear in the first line of the SDF files.

maylinnp commented 2 months ago

My bad! I added this feature in the interaction_tables_indexed branch commit 05957da, and will mark this issue as resolved once the branch is merged back with api_dev.

diogomart commented 2 months ago

I don't think it's working yet, could you check?

diogomart commented 2 months ago

Nevermind, it is adding the name. But for N passing molecules, I got an SDF with N+1 molecules, and the first one didn't have a name.

diogomart commented 2 months ago

Nevermind x2, the SDWriter is in append mode, and the first molecule was from a prior run before the fix. All is good :)

maylinnp commented 2 months ago

fixed in commit 05957da on the develop branch