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I'm trying to run the package on quite an unusual molecule and I thought that my .itp file was correct, however, I am starting to doubt this.
When I run:
```
mdpow-equilibrium --solvent water runin…
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I used
`from chembl_webresource_client.new_client import new_client`
and get this error
```
Traceback (most recent call last):
File "/anaconda3/envs/QSAR/lib/python3.7/site-packages/IPyth…
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Is there a reason why this cyclic conversion takes place: `swarm.x` -> `swarm.smiles`-> `swarm.x` and not update `swarm.x` directly? In other words, is line 70 **really** necessary?
https://github…
pcko1 updated
5 years ago
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There's been a lot of progress in generating graph structures from deep networks. The latest paper, "Junction Tree Variational Autoencoders" devises a clever approach which treats a molecular graph as…
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Hi everyone,
I recently updated my rsconnect package and now I can't use it anymore. This is the error message I get when I try to set my account:
`rsconnect::setAccountInfo(name='lonza-qsar', tok…
nm250 updated
5 years ago
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Java 11 compilation fails if the same package is visible from more than one module.
The CDK release jars include dependencies whose packages may also be visible from other modules. Before Java 11,…
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E.g. the sodium scan from Sheridan.
Sheridan, R. P. (2019). Interpretation of QSAR Models By Coloring Atoms According to Changes in Predicted Activity: How Robust Is It?. Journal of chemical inform…
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Sodium scan was mentioned in a recent paper by Sheridan
(one way to delete the contribution of one heavy atom from the molecular encoding; provided that Na was not present in any molecule from the tr…
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@meier-rene @Treutler the EPA have set up a basic service that should allow retrieval of DTXSIDs by InChIKey, can you look into implementing this on the database end to add DTXSIDs to all records with…
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