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Hello,
I'm very excited about the existence of this project, but I'd appreciate a tad more information:
- what is the project status ?
- how do we set it up with Slime ?
- does Lem use it ? (i…
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Hi `alchemlyb` developers,
Thank you all for the development of this package. I was using `alchemlyb` to analyze some output files from the simulation performed by GROMACS. When using the function `e…
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Use this thread to collect links to existing resources that could be useful for inspiration, resusing content, suggesting to learners as further reading after the lesson, images that might make good e…
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Suppose I have an OpenFermion `InteractionOperator` and I want to measure its energy on a FQE wave function.
It appears there are two routs to do this:
1) Convert the `InteractionOperator` to …
cvjjm updated
3 years ago
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The following example from PCP documentation:
`import pubchempy as pcp
c = pcp.Compound.from_cid(5090)
print(c.molecular_formula)`
results in
`SSLCertVerificationError Traceback …
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The `BulkObjectsContainer` has proven to be one of the most flexible and broadly applicable elements of our entire framework. However, particularly in naming conventions, it has outgrown its original…
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Graph generative models are important for the tasks we have been describing.
The core idea is to posit a model which defines some distribution over graphs ```P(G)```, for instance via a low dimensi…
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### **Introduction and background**
The problem presented in this paper deals with a primary focus in systems biology; mainly, the identification of a networks reactions that yield a set of pathways …
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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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### Model Name
SQUID 3D shape generation
### Model Description
Equivariant shape-conditioned generation of 3D molecules for ligand-based drug design.SQUID can generate chemically diverse molecules …