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Hello Prof. Sundararaman,
I'm trying to visualize solvent cavities in CANDLE using the createXSF script. I can see that it shifts the array to be centered at the coulomb truncation embed, but it se…
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A label editor which allow us to type different text instead of only able to select from the periodic table.
In chemdoodle 10
 PDB entries contain those alternative atom names. F…
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Hi, I have been using your package since roughtly December 2022 to check for unassigned Density between Protein Residues.
Since the release of v2.7.1 however I have been having issues with this. Dens…
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There is a Smarts from USPTO database:
>O=[CH:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][c:8]([CH3:9])[c:10]([CH2:11][O:12][c:13]3[cH:14][cH:15]/[c:16]([C@H:17]([CH2:18][C:19](=[O:20])[N:21]4[C:22](=[O:2…
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Dear Shankar!
I performed some basic single point computations on C and N atoms, and studied their chemical potential as the function of the deviation from the number of electrons in neutral case. …
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