-
-
@bowenliu16 raised a number of interesting questions about protein preparation on the gitter which don't have great solutions within deepchem yet. I'm starting this thread to copy over the questions a…
-
Dear all,
I have successfully installed and used OpenCL version of AutoDock GPU and now I would like to use CUDA version. So I have compiled Autodock in this way and everything went well.
But now…
-
Add "Ligand-based screening", "Ligand-based virtual screening" and "Virtual screening" as synonyms of "Protein-ligand docking". But look up "Virtual screening" vs "Protein-ligand docking" to see if c…
-
Hi,
I meet another issue below:
```
>> saving swarm state at repetition 3, step 300...
>> optimization time (sec): 70433.701
> POSTPROCESSING...
Traceback (most recent call last):
Traceback (…
-
Hello DeepChem team and conributors,
I'm planning to port/include the Numpy based implementation of Vina scoring function and Binana featurizer to DeepChem, as briefly discussed with @rbharath. It'…
-
When two lines have the same "title" AND "year" AND "authors" keep only one (the first? the most complete?)
Below the three key in ISI and SCOPUS:
- title --> ISI = TI / Scopus = Title
- year -->…
tommv updated
3 years ago
-
I apologise for the clumsiness but I'm new to using Prolif and I have to use it to generate an interaction fingerprint.
Can you kindly explain the input parameters if possible?
I can't understand wh…
-
### Issue summary
Hello,
I'm evaluating gnina with `--gpu` to see if I can get a speed improvement in docking over smina. My attempts to run gnina in the same way I ran smina are generating errors…
-
POCL test was suggested in #5.
This problem was seen with POCL (1.2 and the master after it), and also Intel R2016/2017, both for ADADELTA not Solis-Wets.
```
root@e46e27a50b64:/# clinfo | grep Lo…