Diffusion MOLEKUEHL (master) History

R11301/onepass.py
masterbd45bf0be154ad2e3e7df71…

Nov 10 2021

Merge branch 'master' of https://c4science.ch/diffusion/11301/molekuehl
bd45bf0be154
·matt on Nov 10 2021, 14:48.
Enhanced output; fixed size constraints.
51ebee2f6454
·matt on Nov 10 2021, 14:42.
adding xyz files for targets and database to look
aacc423084e7
·puckvg on Nov 10 2021, 12:08.

Nov 9 2021

Allow partial molecule with threshold; force portion of target to be assigned…
6b022f2e9bb6
·matt on Nov 9 2021, 16:22.
First sketch of preprocessing; allowed taking molecules multiple times
ee3c54d0dd06
·matt on Nov 9 2021, 14:45.

Nov 8 2021

Added output for stored solutions; time and gap limits.
a440a7a3f8b0
·matt on Nov 8 2021, 16:51.

Nov 5 2021

Few changes to improve running time
d457ff7a09fe
·matt on Nov 5 2021, 19:19.

Nov 4 2021

Code refactoring
d3cf1ed4215f
·matt on Nov 4 2021, 14:12.

Nov 3 2021

New file aiming for one-pass algorithm based on gurobi.py.
2870d9c1d762
·matt on Nov 3 2021, 17:43.