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Hi,
We are executing a query connecting with Trino (Postgres catalog, big query catalog).
We found an issue while executing a query which connects to both of the databases. However the query wor…
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Here's the first round of molecules that @cstein and I found with genetic algorithms. They are roughly on order of preference based on the number of protein-ligand interactions in common with the fra…
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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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Thank you for creating such a wonderful toolkit. Using this feature, is it possible to produce a branched-chain polymer with more than three reactive sites within the monomer?
![image](https://github…
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When I ran "python gen_ARAE_ZINC.py", i get a empty "/result_"+model_name+"_%d.txt" file.
How can i get the generation smiles in final step?
Hope you could help me.
thank y…
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With the competition (#1) concluded and the winners announced (#18), they have been tasked with coming up with suggestions for new active compounds by using their developed models. These suggestions w…
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The Pathway diagram (on the server at least) is not highlighting the metabolites found in the Reactome data :(
This is also an untrue statement from the top of the page that needs changed:
I…
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Hi,
This could totally be an issue of me learning the wizarding world of forces/forcefields...
When I parameterize a protein/ligand ahead of time with amber, I can get the implicit solvent work…
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**Is your feature request related to a problem? Please describe.**
In discussing desired behaviors for the QCArchive submission framework, @jthorton and I determined that we'll want to record the pro…
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Hi, there
Thanks for the great work on molecule generation, I have read the __ARAE_train.py__ for a better understanding about your method.
During the process I have some questions and I want to a…