isclose (a, b[, align, rtol, atol]) |
Compare two molecules for numerical equality. |
allclose (a, b[, align, rtol, atol]) |
Compare two molecules for numerical equality. |
concat (cartesians[, ignore_index, keys]) |
Join list of cartesians into one molecule. |
write_molden (*args, **kwargs) |
Deprecated, use to_molden() |
to_molden (cartesian_list[, buf, sort_index, ...]) |
Write a list of Cartesians into a molden file. |
read_molden (inputfile[, start_index, get_bonds]) |
Read a molden file. |
view (molecule[, viewer, use_curr_dir]) |
View your molecule or list of molecules. |
dot (A, B) |
Matrix multiplication between A and B |
apply_grad_zmat_tensor (grad_C, ...) |
Apply the gradient for transformation to Zmatrix space onto cart_dist. |