psearch
psearch copied to clipboard
meddwl
3D ligand-based pharmacophore modeling
Hello, I have just installed psearch and all the env dependencies in conda. I downloaded the acetylcholinestarase (AChE) dataset to do a test and in the phase of preparing the...
Hi, I have a question related to results of model building. In the statistics file, I can see a line like this cdk8 t1_f7_p0 36 11 94 131 0.766 0.383...
Radius
As far as i know the way to visualize the pharmacophore feature is sphere shape, but i dont see the default radius that psearch current uses. Is there any way...
We created a pharmacophore model using the gen_pharma branch. I would like to use the generated model as a classifier to classify active and inactive using test data rather than...
Hi there! There is a small bug in `src/scripts/external_statistics.py`, line 45. Statement `if line[-1] == 1:` needs to be replaced with `if line[-1] == "1"` because you compare strings to...
Hello! So I ran the model on 130ish compounds to test and then tested 5 compounds. I have an output that is like this: 1 3 2 57 I don't...
When run `screen_db -d 1.dat -o output.txt -q model.xyz` it returns an error ```bash Traceback (most recent call last): File "/home/pavel/anaconda3/envs/rdkit-2103/bin/screen_db", line 33, in sys.exit(load_entry_point('psearch', 'console_scripts', 'screen_db')()) File "/home/pavel/python/psearch/psearch/screen_db.py", line...
I could not run prepare_datatset, and screen_db as it is since they are submodules of the psearch package.
gen_db does not have -o argument, it should be replaced with -d argument in README