qca-dataset-submission
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openforcefield
Data generation and submission scripts for the QCArchive ecosystem.
Hi all, We found the attached compounds are challenging for force field parameterization so we would like to share those data here to 1, see if Openff could parameterize it...
Ben Sellers/Alberto Gobbi set from B. Sellers, JCIM 57, 1265 may be good for testing.
From Chris Bayly, here's an interesting torsion suggestion: > I have an OpenFF torsion dataset suggestion: s1ccc(Br)c1c2ncccc2 with s=o,n,s ; Br=H,C,F,Cl,Br ; n=c,n. This suggestion is based upon the 2015...
It would be helpful to include more metadata describing the construction of our datasets. Our input directories contain helpful blocks like this: ``` ### General Information - Date: 2019-07-21 -...
I'm opening this issue to capture thoughts on a small library and CLI tool to aid QCArchive dataset submission for Open Force Field projects. I'm thinking the library can do...
As discussed in OpenFF Slack, we should rename all specification columns to the underlying level of theory `B3LYP-D3(BJ)/DZVP`. To transition we will first duplicate the `default` specification and then remove...
QCArchive is getting crowded with other datasets and something like `client.list_collections` is becoming quite long so it is becoming difficult to tell OpenFF data from other datasets. To enumerate a...
The DrugBank Open Data datasets are available [here](https://www.drugbank.ca/releases/latest#open-data), and contains ~13K molecules that mostly cover approved drugs. > The DrugBank Open Data datasets are public domain datasets that can be...
Code here is covered by BSD-3, but we should add CC-BY for non-code, which is a lot of the content.
[Jordan Ehrman's analysis of eMolecules](https://zenodo.org/record/3385278#.XXMdLZNKjOQ) pulled out molecules with minimized geometries which are substantially different in different force fields. His work is still finishing a final pass, but I can...
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Data generation and submission scripts for the QCArchive ecosystem.