exalearn / ExaMol / 6511785306

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github

Support using pre-computed geometries for molecules (#114)

* Support a dataset that is already parsed into JSON

* Use the SMILES string to identify molecules

We had been using it as the key unofficially.
This makes it official and documents accordingly

* Be able to read from GZIP-ed files

* Break out the function for Mol->XYZ

* Add constructor for XYZ files from external sources

Also lighten up restrictions on source names

* Download 3D coords from PubChem

* Merge them all into a single file later

32 of 32 new or added lines in 4 files covered. (100.0%)

1794 of 1827 relevant lines covered (98.19%)

0.98 hits per line