Open lerandc opened 3 years ago
General description: Class for keeping molecules around and defining conflicts; ligand class to attach oriented molecules to surface of other objects
perhaps pymatgen has good support? also check out https://pubs.acs.org/doi/10.1021/acs.jcim.0c01438
perhaps for conflict resolution -> assume N atoms small, calculate distance to nearest volumes, check conflict resolution that way; translate atoms instead of deleting
General description: Class for keeping molecules around and defining conflicts; ligand class to attach oriented molecules to surface of other objects
perhaps pymatgen has good support? also check out https://pubs.acs.org/doi/10.1021/acs.jcim.0c01438
perhaps for conflict resolution -> assume N atoms small, calculate distance to nearest volumes, check conflict resolution that way; translate atoms instead of deleting