5
$\begingroup$

In computational chemistry we often apply techniques to all molecules of a "dataset". Recently it was asked which dataset contains the largest molecules, and a user accidentally misinterpreted this as asking for the dataset with the largest number of molecules: Datasets of Large Molecules

This question now gives that user an opportunity to give their answer here.

$\endgroup$
  • 5
    $\begingroup$ Despite the link to the related question, I think it won't hurt to add some more details what kind of dataset it's all about. The first thing that came to my mind was molecular structures from CCDC database, which I realized is not what is being asked for only after clicking the URL (or maybe I'm just not that smart:) ). $\endgroup$ – andselisk Sep 1 '19 at 10:23
  • 1
    $\begingroup$ My answer would be the same for both questions: the PubChem database contains millions of structures ans is free. $\endgroup$ – SteffX Sep 1 '19 at 15:40
  • 1
    $\begingroup$ @andselisk The original answer given, where I thought the question were accessing more and more molecules, got a second part; now pointing toward (retained) geometries of small molecules with more and more atoms. From my perspective, this provides a more round perspective. Equally, since you mention CCDC passing this summer the 1 millionth entry, I think COD deserves to be mentioned as well. Which equally found its way into cheminformatics, e.g. as searchable supplementary file in DataWarrior. $\endgroup$ – Buttonwood Sep 1 '19 at 21:30
  • $\begingroup$ I'm voting to close this question as off-topic because one answer given to the initial question now equally addresses this perspective, too. And I think it is worth to keep both perspectives, complementary in character, deposit in one spot in common. $\endgroup$ – Buttonwood Sep 1 '19 at 21:33

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.