Riccardo Fusco

Request: AMD HIP Platform Support

15

Hi all, I was wondering if is possible to add the support for the AMD HIP platform. Specifically OpenMM already is able to work on HIP platforms installing a specific...

Covalent Docking SO2F to LYS

1

Hi all, I'm trying to perform a covalent docking on a LYS using as worhead a benzenesulfonyl fluoride in which the LYS should do a SN2 on the fluoride bonding...

Hi developers, a nice implementation would be [LigGrep](https://github.com/durrantlab/liggrep). I can immagine to add the user defined filter as addition to the pose_selection protocol.

Hi developers, DockM8 (or a low-computational-power version of it) could be integrated as a scoring function for a [[Thomson Sampling approach by PatWalters](https://github.com/PatWalters/TS)](https://github.com/PatWalters/TS) or [[Thomson Sampling Enhanced](https://github.com/WIMNZhao/TS_Enhanced)](https://github.com/WIMNZhao/TS_Enhanced). This integration could...

Hi developers, A nice feature that can be integrated is rescoring under dynamic conditions through MMPBSA/MMGBSA. One approach I can envision is to rescore only the top subset of best...

Segmentation also of the Compound ID

15

Dear Development team, Locking trought your code i've noticed that there is not an option to segment not only the structures but also the relevant ID that is often present...