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I follow all the instructions given in installation webpage. http://sstmap.org/2019/12/06/getting-started/.
it return following Error.
**running build_ext
building '_sstmap_ext' extension
crea…
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**Description**
Please describe the behavior you would like added to Interchange.
Dear Dev team,
Currently, the packmol features within Interchange or Evaluator enable the solvation and random …
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Hi, Prankweb is a great tool. But It only gives pocket information. I want to know which ligand is bound to the pocket. Could you add the feature to your website?
Thank you very much!
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OpenMM's topology objects and readers/writers don't provide enough chemical information to actually parameterize small molecules nonstandard biopolymers, post-translational modifications, glycosylatio…
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Warnning: psi feats calculate failed ...
/home/Maderk/miniconda3/lib/python3.8/site-packages/dgl/heterograph.py:92: DGLWarning: Recommend creating graphs by `dgl.graph(data)` instead of `dgl.DGLGraph…
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Hi Plinder Team,
Thanks once again for the great effort.
A few questions have come up as I've been looking into the data more:
1. Handling Multiple Ligands: For the test set, how should we appr…
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Hi,
In this study, we are taking the rings in drugs list and applying generative AI to rings in drugs to predict future most likely ring systems.
Read these two papers:
1.) https://arxiv.org…
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Hello, first of all, thank you very much for making such a valuable research publicly available. I have some questions regarding the application of molecular generation to new proteins:
I used the "s…
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This issue contains the lists of small molecules developed by Konstantin at UNC using generative modelling, along with PowerPoint slides of the methods used to generate the list. By trying several dif…
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@mattodd @bendndi @kym834 @fantasy121 @dmitrij176 @MA-Jjingyi @Wilson-Lm As mentioned in our last meeting we found some interesting hits with the benzimidazoles. After screening the pandemic response …