gwallison / openFF

Open-FF project code
MIT License
2 stars 0 forks source link

Incorporate the ChemInformatics data into the build process #11

Closed gwallison closed 1 year ago

gwallison commented 1 year ago
gwallison commented 1 year ago

Added field chemInfo_available into the data set that indicates if a bgCAS has ChemIformatics data available. A table with all the scores and authorities for those bgCAS is now in the repo's curation_files directory. In addition, the ChemInfo_ref_files dir in the final repo has the three results files from the CI request performed during the build. Those files are