23 Mar
2005
23 Mar
'05
4:44 p.m.
Hi Eric, Thanks for telling me of those routines. I think I would optimize the close contact pseudobond routine I gave to Grant by first grouping the atoms by molecule and only comparing pairs in different molecules. For more speed I would use the _closepoints module to limit the atoms from each molecule to only those within the requested distance range of atoms in all other molecules. With these improvements the code would be 3 times longer but finish in less than a second for anything ribosome size or smaller and a reasonable number of contacts (< 10000). Tom