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Dear Connor,
This is Cheng. I was using scscore python codes to evaluate the synthetic complexity for the molecules of my interest. However, when I implemented standalone_model_numpy.py, some error…
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Heyo!
Had a look at the files and could not find the pyrene model. You have some results with it in the article (Fig7.).
Am I just not finding it or is it missing from the files?
Cheers!
Lp0lp updated
2 months ago
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Currently MMSchema does not handle multi-conformers (whereas OpenFF toolkit does). What is the best way to handle this disrepancy?
1 - Add another dimension to `Molecule.geometry` ? This would make…
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## ❓ Questions & Help
I would like to use RdkitGridFeaturizer to characterise protein-small molecule complexes,
But I have some questions about the inputs to RdkitGridFeaturizer.featurize
Can…
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**Describe the bug**
When I do
```
sudo pip install molecule
sudo gem install serverspec
molecule test
```
I got an error:
```
ERROR: 'molecule/default/molecule.yml' glob failed. E…
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I'm using parmed to combine gromacs topology files. The number of molecules before combine is 1. But it changed to 2 while I combined it together. Here is my code
```python
import parmed as pmd
…
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Hi I'm trying this out and now I already have the operator up and running in my k8s cluster np. Then I started to look into those molecule test cases. I'm still learning molecule but I noticed that th…
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Related to #11, I have been able to write `rdkit.Chem.Mol` objects to a table using the mol_from_smiles function provided by the chemicalite extension, however when I write an arbitrary `Mol` object t…
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There is a test system for a small ligand in a triclinic box. The ligand is broken after MDVWhole even though it is absolutely liftable. It appears that for some reason the bead placement is of by a v…
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Hi folks,
please have a look at the following code:
```
import qcportal as ptl
import cmiles
print(ptl.__version__)
print(cmiles.__version__)
qc_client = ptl.FractalClient("https://api…