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Tagged with notation computational-chemistry
3 questions
4
votes
1
answer
315
views
Line Entry system like SMILES for metals?
SMILES is not designed for metallic compounds.
Is there a similar ASCII line entry notation for metallic compounds, including repeating structure in space, &c.?
- 51
6
votes
1
answer
166
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How to calculate molar mass of (6)UO2+2D and (6)UO2OH+D?
For a hydrogeochemistry project, I want to calculate the molar masses of some compounds. I came across a problem when encountering species like (6)UO2+2D (aq) and <...
- 173
23
votes
1
answer
808
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Structure that breaks InChI
I am currently testing a piece of software that generates the InChI for a given structure. I also want to test error situations as end users will also deliver the mol files that will be used as input ...
- 365