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This codebase works well for me and I'm able to replicate the current results. Having worked a good bit with other latent spaces, I'm curious to find out what other operations the latent space of this…
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Dear InChI Isotopologue and Isotopomer Development Team,
thanks for your initiative to develop enhanced specifications within the regular InChI standard for representing isotopic species.
We are…
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During my analysis of the API data, I noticed an inconsistency in the mapping for a specific publication. For example, when retrieving the publication with PubMed ID 31015011, the API indicates that t…
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We need a general and robust way of creating an MDAnalysis trajectory object from MMSchema for [TrajToMdaComponent](https://github.com/MolSSI/mmic_mda/blob/master/mmic_mda/components/traj_component.py…
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```
has_(direct)_input
... has_substrate
has_output
... has_product
has_direct_input: "A relation between a process and an entity that participates
in that process, where the entity is present at th…
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Please, feel free to suggest other topics or pick one to work on. This is for the library docs created in https://github.com/molstar/docs (available at https://molstar.org/docs/).
- [ ] How to cont…
arose updated
4 months ago
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I reorganized high level class structure in va-spec to support the ValueEntity vs ExtensibleEntity distinction, and better align with what is in core-source model. But there is not yet complete alig…
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### Is there an existing issue for this?
- [X] I have searched the existing issues
### Feature Description
The main goal is to implement a Graph Neural Network (GNN) for predicting molecular proper…
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The name "id" suggests that the value is a logical id for the Coding object - which IMO it is not.
A Coding is a general purpose complex data type. A Coding object is just a vehicle to carry a cod…
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Hi there,
This is an example of GAFF forcefield file generation workflow from by dflow, details plz see https://github.com/cherushui/dflow_SMI2FF