-
I tried to follow the tutorial for generating molecules: python3 generate.py config/generate.config
I got the "Aborted (core dumped)" error after the output stopped at "Getting next batch of data" fo…
-
The following example will cause the becke partitioning to use Nan radii. The resulting grid gives large integration errors but not `Nans`:
```python
import numpy as np
from grid.becke import Bec…
-
### Issue summary
Could NOT find RDKit (missing: RDKIT_INCLUDE_DIR RDKIT_LIBRARIES)
CMake Warning at gninasrc/CMakeLists.txt:154 (message):
RDKIT not found. gninavis will NOT be built.
CMak…
-
### Issue summary
nvlink fatal : Could not open input file '/usr/lib/x86_64-linux-gnu/libpthread.a' (target: sm_86)
### Steps to reproduce
I followed the installation guildline, it worked fine …
-
Hi cbouy,
Thanks for making this tool available - it's great!
I'm trying out the code (with jupyter notebook) and I've observed that after selecting a molecule entry in the `mol2grid.MolGrid` …
-
![make_error](https://user-images.githubusercontent.com/46646990/147564669-aee6df85-6e7e-4c17-b51f-7c8a4863e26d.PNG)
I had an error when building molgrid with 'make -j8'. Could you tell me how to dea…
-
molgrid version: 0.5.1
Really minor bug report is that the `ExampleDataset` object is not safe to iterate over.
```
import molgrid
data_root = '...'
types_file = '...' # with 3 members
exampl…
-
### Issue summary
```
[ 0%] Performing update step for 'libmolgrid'
[ 0%] No patch step for 'libmolgrid'
[ 0%] Performing configure step for 'libmolgrid'
-- Current git revision is
-- Found …
-
Hey David,
I am only interested in the protein channels but I would still like to center on the centroid of a ligand (or pseudo-ligand).
- I have a working example where I throw away the final 1…
-
Hello, thanks a lot for sharing your project!
The `README` says that the checkbox option is relevant only in the context of Jupyter Notebook. Is there no way of extracting the selection through Str…