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**Describe the bug**
We have omega (but not omega toolkit) and oequacpac license. In this condition, openeye license check is not done correctly.
**To Reproduce**
```python
from openmm.app import …
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## Description
The OpenBabel documentation names two different default values for the `-ff` parameter in two different places:
This section says the default is `Ghemical` in two places:
[forcef…
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Dear professors: When I used the function fprints_from_smiles in e3fp, it cost much time to find the conformers if there were none. For example, I wanted to get the fingerprint of A, it cost 10 minute…
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**Is your feature request related to a problem? Please describe.**
Currently both the AT and OE backends only use a single conformer to compute the Wiberg bond orders (WBOs). Should multiple confor…
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How to turn a non-periodic structure into a periodic structure in a few simple steps, going from StructureData to TrajectoryData and back again
```python
In [92]: s = StructureData(cell=None, pbc=…
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Hello,
Congrats on this work. It is quite interesting.
I have some doubts on it. May you help me?
I was able to run the pre-trained models (checkpoints). A pickle is generated, but how to use t…
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I got an error when trying to run the following lines:
```
import oddt
from rdkit import Chem
from rdkit.Chem import AllChem
smi = 'c1ccccc1NCC(=O)OCCCC'
mol = Chem.MolFromSmiles(smi)
mol = Che…
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When "from unimol_tools import UniMolRepr", I get the following messages:
fused_multi_tensor is not installed corrected
fused_rounding is not installed corrected
fused_layer_norm is not installed…
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Users need to be able to remove individual conformers in the structure selection step, especially within the SmilesWidget.
It's not clear to me where in the UI hiearchy this button should live. The…
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Thanks for making this nice tool for the community.
I got problems with computing the e3fp fingerprints for diatomic molecules, such as H2, O2 and CO. Here is the corresponding error information
…