search

SimonCrouzet / g-plip

Repository for G-PLIP (paper "Knowledge graph neural network for structure-free protein-ligand affinity prediction")
Other
6 stars 1 forks source link

User manual #4

Open sistar2020 opened 3 months ago

sistar2020 commented 3 months ago

Hello. I installed g-clip and downloaded all the necessary data and .pt files. Now how do I proceed further to calculate a binding affinity for arbitrary protein and ligand? Could you provide some kind user manual or tutorial? Thanks.

SimonCrouzet commented 3 months ago

Hello @sistar2020,

Thank you for your interest in G-PLIP. I'm updating a pretrained model with some instructions to use it, I'll come back to you once it's done.

Best,