gaoshan
gaoshan
I met the same problem
Is there a target release to fix this issue ? When will the fix be ready ? Thanks a lot
Add this line into the function "static bool IsImide(OBBond* querybond)" " **if (querybond->IsInRing() ) return false;** " Is ok ? Thanks
> Hi gaoshan, thank you for using paddlehelix! As for the model inference, you can refer to the Part III: Downstream Inference of the [pretrained_compound tutorial](https://github.com/PaddlePaddle/PaddleHelix/blob/dev/tutorials/compound_property_prediction_tutorial.ipynb). Hope this can be...
I refer to the above tutorial pointed by @Noisyntrain to run an inference case for a finetuned qm7 model, However , it looks the tutorial code does not work for...
[my_4c5d_rec_0_gninatypes.zip](https://github.com/gnina/scripts/files/12658296/my_4c5d_rec_0_gninatypes.zip) I attached my 4c5d protein gninatypes result and the ready-made file
The atom types differences between my gninatypes file (generated from 4c5d_nowat.pdb) with the ready-made 4c5d_rec_0. gninatypes file are partly listed as belows: < my_4c5d_rec_0.gninatypes > 4c5d_rec_0.gninatypes 76c76 < N NitrogenXSAcceptor...
> > > So, which? > > > > > > > > `git checkout **HEAD^^^^**` (just **randomly chosen a previous version**). > > Thanks a lot! I check out...
> > > > So, which? > > > > > > > > > > > `git checkout **HEAD^^^^**` (just **randomly chosen a previous version**). > > > >...