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Create a method inside MolGrid called `get_atomic_property` that takes in a atomic property as an array evaluated on the MolGrid.points and returns another atomic property of that array.
This metho…
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The following example computes the maximum distance between grid points, and it looks unusually large to me! I noticed it when testing Hirshfeld weights (instead of Becke weights) for integration. The…
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### Issue summary
I've tried many times installing molgrid in conda but finally find it is not correct to install molgrid in python3.8+ environment
So now I install molgrid in a new conda environmen…
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I encountered an odd incompatibility between `molgrid` and `rdkit` which seems to depend on the order of import statements. I installed `molgrid` using `pip` in a `conda` environment where `rdkit` has…
RMeli updated
3 years ago
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When trying to explicitly build a `CoordinateSet` object in Python as follows
```python
import molgrid
from openbabel import pybel
obmol = next(pybel.readfile("sdf", "benzene.sdf"))
obmol.addh(…
RMeli updated
3 years ago
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/home/sicun/miniconda3/envs/molgrid/include/boost/test/floating_point_comparison.hpp:14:1: note: #pragma message: This header is deprecated. Use instead.
14 | BOOST_HEADER_DEPRECATED( "" )
…
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Hi authors, I have an issue using the `stratify` functions in `ExampleProvider`.
I tried two ways :
1. `train_samples = molgrid.ExampleProvider(ligmolcache=args.trligte, recmolcache=args.trrecte…
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Hi, when I use the recommended conda environment to install molgrid from source, everything goes well until the line of `pytest ..`. It looks some test failed, and the error is
> RuntimeError: CUD…
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Hi DLAB developers, thanks for your great work!
I am trying to run your code following the given README and using the provided example inputs. The data preparation part went well (I didn't block the …
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Here, I try to contrast two experiments. normal training VS training without RMSD. I thought as long as the label and affinity label is given, the training wouldn't be different a lot. However, the RM…