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`bin/visit -o testdata/silo_hdf5_test_data/multi_curv3d.silo`
Then try to make a Molecule plot of `d`.
VisIt crashes; the debug logs don't seem to contain any useful information.
Should you …
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**User story**
Molecules data can fit into the AnnData model.
index: `molecule_id`
obs: [`cell_id`, `gene_id`]
obsm: [`spatial`, `temporal`, `rgb`]
var: empty
X: empty
I don't think we cu…
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### Short Description
Integration test is failing when trying to update Container Service
- https://github.com/UCL-MIRSG/ansible-collection-infra/pull/135
### Evidence/Steps to Reproduce
- Run the…
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Hi,
I encountered an error when running your code:
Traceback (most recent call last):
File "/data/zhangjunyi/DeeplyTough/deeplytough/scripts/toughm1_benchmark.py", line 6, in
…
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Sometimes, the number of decoy molecules reported is lower than the number present in decoys.tgz. The explanation for that seems to be that the extraction of the decoys.tgz to scratch produces some co…
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Since we have changed the representation of transport to now use the relation 'has_primary_input', we should be more explicit about the input molecule. Here is an example of a transport reaction from …
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## 🐛 Bug
In addition to https://github.com/deepchem/deepchem/issues/2336
There appears to be 2 Bacitracin in the BBBP dataset, with different SMILES. One of which is BBBP+, one of which is BBBP-
…
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There are multiple places where chemical fingerprints are calculated in the ‘clm’ package, and this implies a decision about what fingerprinting algorithm to use. Currently, the code switches back and…
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Vulnerable Library - molecule-3.6.1-py3-none-any.whl
Path to dependency file: /requirements.txt
Path to vulnerable library: /requirements.txt
## Vulnerabilities
| CVE | Severity | CVSS | Depe…
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Hi,
I'm trying to use a sdf file with possible conformers as an input file, but I tried all of the initial conformers were optimized separately (even though all of them share SMILES pattern). Is th…