How to test install and uninstall scenario with Molecule for Ansible?
来源： https://stackoverflow.com/questions/56276774/how-to-test-install-and-uninstall-scenario-with-molecule-for-ansible
molecule
SMILES from graph
问题 Is there a method or package that converts a graph (or adjacency matrix) into a SMILES string? For instance, I know the atoms are [6 6 7 6 6 6 6 8] ([C C N C C C C O]) , and the adjacency matrix is [[ 0., 1., 0., 0., 0., 0., 0., 0.], [ 1., 0., 2., 0., 0., 0., 0., 1.], [ 0., 2., 0., 1., 0., 0., 0., 0.], [ 0., 0., 1., 0., 1., 0., 0., 0.], [ 0., 0., 0., 1., 0., 1., 0., 0.], [ 0., 0., 0., 0., 1., 0., 1., 1.], [ 0., 0., 0., 0., 0., 1., 0., 0.], [ 0., 1., 0., 0., 0., 1., 0., 0.]] I need some
SMILES from graph
Is there a method or package that converts a graph (or adjacency matrix) into a SMILES string? For instance, I know the atoms are [6 6 7 6 6 6 6 8] ([C C N C C C C O]) , and the adjacency matrix is [[ 0., 1., 0., 0., 0., 0., 0., 0.], [ 1., 0., 2., 0., 0., 0., 0., 1.], [ 0., 2., 0., 1., 0., 0., 0., 0.], [ 0., 0., 1., 0., 1., 0., 0., 0.], [ 0., 0., 0., 1., 0., 1., 0., 0.], [ 0., 0., 0., 0., 1., 0., 1., 1.], [ 0., 0., 0., 0., 0., 1., 0., 0.], [ 0., 1., 0., 0., 0., 1., 0., 0.]] I need some function to output 'CC1=NCCC(C)O1' . It also works if some function can output the corresponding "mol" object