graphcore-research / pyscf-ipu

PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
41 stars 3 forks source link

When fetching a mol from PubChem, use 2d pos if 3d pos not found #115

Closed blazejba closed 9 months ago

blazejba commented 9 months ago

For larger molecules 3D positions are often not available at PubChem, but 2D - when all atoms lie on a plane - seem to be available in most if not all cases. The modification returns 2D pos if 3D is not available.