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Dear devs,
thank you for this awesome module!
Is it possible to print the overlap matrix of gauge-invariant atomic orbitals S(B) in the calculation of NMR or magnetizabilities?
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This issues suggests finding a way to provide user friendly output tables.
Let us run cross-association:
```
data(HintikkaXOData)
mae
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**MIBiG ID**
BGC0002135
**Short summary**
I'm adding one more molecule produced by this pathway.
Bovienimide B
CCCCCCCCCCCCCC(N[C@H](CC(C)C)C(N[C@@H](C)C(N[C@H](CCCNC(N)=O)C(O)=O)=O)=O)=O
…
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Once all NMR data collated for any new compounds, or important spectra, submit to USyd repository, get link and insert link into paper
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Changes needed to compile qe-gipaw with current QE development version:
1) FFTXlib => FFTXlib/src
2) gen_us_dj and gen_us_dy in module uspp_init
```
diff -wibr a/qe-gipaw-7.0/makedeps.sh.in b/qe…
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1. Does `texture_res` do anything when `texture_type` is `vertex`? If so, why is it set via `self.texture_res = int(np.sqrt(self._textures.shape[2]))` in `mesh.py`?
2. Could you add code showing h…
ttaa9 updated
4 years ago
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### Allylation of boc-protected 1,6-hexadiamine
Link to [HIRAC](https://au-mynotebook.labarchives.com/share/Burrell-Sander_Klementine_kbur3804_Hons/NTIuMHwxMDc1MjAvNDAtNDQvVHJlZU5vZGUvMTk4MjcwMjI0N…
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MMCIFParser.py requires mmCIF files to contain some optional atom_site records like pdbx_PDB_ins_code and B_iso_or_equiv. They are not required by the PDBx dictionary: https://mmcif.wwpdb.org/dictiona…
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Hello, Is there someone have download the dataset and upload the dataset to Baidu or google cloud disk, it is hard for me to download the dataset, Is there someone could help me.
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### This issue is only for adding regexes you have created. See the other issue for requests about people creating them.
If you have created regexes and want them added to nzedb, please post here in …