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
36 stars 6 forks source link

Extract pdb receptor file from database #11

Closed agusgrich closed 1 year ago

agusgrich commented 1 year ago

Hello good morning,

I am traying to export de pdb receptor file from the database. I already saved the pdbqt receptor file in the database, and when I have the results of my studies I want to see the pdb ligands files with the pdb receptor file but I only could extract the pdb ligands files. I could not find an argument to extract this information from the database. Is there an argument to extract this?

Thank you in advance for the support,

kind regards.

Agus.

althea-hansel commented 1 year ago

Hi Agus,

Thank you for using Ringtail! There is not currently an option to re-export a receptor file. We hope to be releasing a v1.1 shortly and can include an option for this in that release.

althea-hansel commented 1 year ago

Hello Agus,

The --export_receptor option has now been added in the GUI branch. Please note that this branch is still under development and may have bugs we have not found yet. You will need to install Ringtail from the source code while on the GUI branch, if you have not already done so. Please let me know if you have any other issues or questions. Thank you for this suggestion!