Jonas-19
Jonas-19
I agree with you! This would help us comparing different scoring functions
could you tell us how you prepare the pdbqt files with open babel before and now?
If my own scoring function use a numpy array to represent the grids of molecules and proteins (the python function to turn them into grid has been completed) , and...
Thanks for explaining the v.score and its thoughtful design, but when I use this to score the pocket.pdb and ligand.mol2 from PDBbind dataset, it would still raises this error. However,...
Excuse me, but can I customize the scoring funtion of --score_only? I saw its scoring function is vinardo, but in thefuture, after I've trained a model. I need to use...
a **pid** is a progess id for the programme. You can find its function in the train.py codes. About the output file when training the model, here is what the...
I must say it is not suitable to run train.py in Docker, because I find the Docker container has python2.7 without rdkit or other dependencies. Moreover, the docker is not...
If you cannot use the wget in the Docker to get cmake, it probably has something to do with your network. You can change the Dockerfile to use the cmake.tar.gz...
Any suggestions?
Thanks for your constructive suggestions, and I have a little detailed question about mutation process of pymol to ask you. When pymol executes the mutation using ``` mut_dict = {...}...