CalcUS
xyz2mol
CalcUS | xyz2mol | |
---|---|---|
1 | 1 | |
65 | 237 | |
- | 3.8% | |
8.6 | 1.5 | |
6 days ago | about 2 months ago | |
JavaScript | Python | |
GNU General Public License v3.0 only | MIT License |
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CalcUS
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Looking for feedback on my Open-source Cloud-based Quantum Chemistry Platform
I have been building an open-source quantum chemistry web platform in the last two years (https://github.com/cyllab/CalcUS). I use it extensively for my own research, but few other people seem to have tried it so far.
xyz2mol
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CIF to 2D diagram
There are cases where bond order has to be corrected. Beside a manual correction, an alternative route is to shred all information by passing to .xyz submitted to xyz2mol by Jensen et al. (a video with Jensen presenting the tool at a RDKit meeting in 2020). This safety net works especially well in absence of organometallic structures.
What are some alternatives?
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pyar - Python program for aggregation and reaction
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OpenChem - OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research