Questions tagged [databases]
Use for questions regarding reference requests for a databases and information about databases
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Seeking Comprehensive GHS Hazard Database for Chemicals
I have been using PubChem as a source for GHS hazard information, but I have noticed that the database is incomplete for some chemicals. While PubChem is a great resource, I am looking for a more ...
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Searching for a phase transition dataset for substances
Disclaimer: I'm not a chemist, just a curious engineer.
As per the title, I'm searching for a dataset (or relevant Python library) with phase transition information for different substances. Eg: water,...
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Theoretic (QED) Atomic Ionization Energies Database?
The 2019 paper "QED tests with highly-charged ions" contains a survey of QED-calculated atomic ionization energies. I can manually copy the values of interest therein, but it seem that ...
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Automatically extracting SMILES of sub-group of larger SMILES structure?
Is there any software tool that can automatically extract SMILES of fatty acid legs of phospholipids if the SMILES of the parent lipid is given? Or any tool that can do it in InChI ?
Any advice will ...
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Activation energy of the reaction between magnesium carbonate and hydrochloric acid
I've been working on a project that uses some abnormal methods to calculate the activation energy using only one trial of an exothermic reaction.
However now that I've completed the lab, I want to ...
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QM9 atomization energies
I am doing experiments with the QM9 dataset from
http://quantum-machine.org/datasets/
and began with some simple checks on results from the literature. Consistent with what the authors of the paper
...
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API to get GHS info given substance / CAS #
Is there an API that can provide the GHS info for a given substance / CAS #?
If not, which website is the most extensive to get GHS info for a given substance / CAS # in human-readable format?
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accessing the ZINC15 and ZINC20 databases
I'm trying to access the ZINC15 and ZINC20 databases but I've been at it the whole morning and I can not figure out how to do it. I am not that experienced with programming so maybe there's something ...
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Database of atomic crystal structure data or images of rocks and minerals?
I am looking for crystal structure images so I can redraw them in a nice form. However, I don't seem to find much searching Google.
Perhaps this is a slightly better example (searching for Quartz ...
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Full list of CAS numbers?
I'm trying to find a full list of CAS Registry Numbers, but it looks like it's not in open access.
Is it a proprietary database that can't be downloaded easily?
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Data for Madelung Constants
Where can I find data for the Madelung constants for various ionic compounds? Specifically, I am looking at silicon tetrachloride, yttrium (III) chloride, zirconium (IV) oxynitrate hydrate, niobium (V)...
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Mapping of half-life decay for all elements/isotopes
Is there an open resource that helps illustrate all paths of decay for all isotopes (e.g. $\ce{^{99}Mo}$ decaying to $\ce{^\mathrm{99m}Tc})?$ I know the result state/transition map would be massive, ...
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Where can i find accurate bond angles?
I am trying to find places where I can have accurate bond angles of certain molecules such as $\ce{F2Se}$, $\ce{Cl2S}$, or even $\ce{S2Se}. I have looked everywhere and have found only 3 sources that ...
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Unique notation to search for compounds in PubChem and in Chembl
I am not a chemist, I come from a computer science background. I am working on a project related to computer-aided drug design.
I have a list of chemical compounds in their SMILES notation, to which I ...
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What Chemical Database Extensions for Structure and Similarity Search are there?
I am looking for extensions/add-ons for relational databases (RDBMS) that enable storing and handling chemical structures including the possibility for substructure searches and similarity search.
I ...
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