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When working on debugging #182, I found a bug in the internal gromacs writer. Short summary: when writing out the `top` file, we realize some entries in the `pairs` section are duplicated
Code to …
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In SubgraphX, it is very inspiring that zero-padding is introduced.
I have the same observation that GNN is very very sensitive to topology perturbation. Thus I have some questions:
1. Regarding…
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https://mp.weixin.qq.com/s/0OTQ24W1PrppyhMvw9y3Cw
ixxmu updated
2 years ago
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Are the encoding protocols sensitive to enantiomeric and stereoisomeric compounds?
It matters because two isomers have different binding affinities. If they are going to have exactly the same encodin…
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You give an interesting code and example, but I don't see how to use it with esol dataset.
I have seen that you combine pos and atom label in your data.x. but how do you build your edge_index ?
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Currently, to create a new molecule one needs to specify its parameters in two different places:
- [isotherm_molecules](https://github.com/lsmo-epfl/aiida-lsmo/blob/develop/aiida_lsmo/workchains/is…
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**Describe the bug**
I am using the following reaction:
`[C:1][N:2]=[N+:3]=[N-:4].[H:8][C:5]#[C:6][C:7]>>[C:7][C:6]1=[C:5]([H:8])[N:2]([C:1])[NH0:3]=[NH0:4]1`
with these two reactants:
`C#CC`
`…
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This repository is still missing some algorithms. The [Python repository](https://github.com/TheAlgorithms/Python) has lots of examples that we could follow and below you can find a list of suggested …
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Fragment is essentially supposed to work as an Adapter [https://en.wikipedia.org/wiki/Adapter_pattern] for an IAtomContainer. The responsibility of the IAtomContainer is in representing a molecule and…
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Hi authors, this is a very nice work. I enjoyed reading the paper as it was well explained. In particular your top-20 and top-50 are very high, beating works like GLN and impressive. Also thanks for b…