[HN Gopher] Computational Chemistry Using PyTorch
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       Computational Chemistry Using PyTorch
        
       Author : gtsnexp
       Score  : 62 points
       Date   : 2023-07-22 11:32 UTC (11 hours ago)
        
 (HTM) web link (github.com)
 (TXT) w3m dump (github.com)
        
       | sndean wrote:
       | I tried using this last year or the year before. Ended up using
       | DeepChem instead https://github.com/deepchem/deepchem.
       | 
       | That said, I've found RDKit to be the singularly most useful
       | toolkit in this area.
        
       | ducttapelogic wrote:
       | What a fascinating subject! I'll definitelly check this out in
       | the following weeks.
        
       | westurner wrote:
       | Tequila wraps Psi4, Madness, and/or PySCF for Quantum Chemistry
       | with Expectation Values:
       | https://github.com/tequilahub/tequila#quantumchemistry
        
       | voz_ wrote:
       | This is so cool. I'm gonna look at how I can contribute!
        
       | [deleted]
        
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       (page generated 2023-07-22 23:00 UTC)